Benzamide
PubChem CID: 2331
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| Compound Synonyms | Benzamide, 55-21-0, Benzoylamide, Benzoic acid amide, Benzenecarboxamide, Phenylcarboxyamide, Phenylcarboxamide, Amid kyseliny benzoove, NSC 3114, CCRIS 4594, Amid kyseliny benzoove [Czech], HSDB 6360, EINECS 200-227-7, MFCD00007968, Phenyl Carboxyamide, BRN 0385876, DTXSID0021709, CHEBI:28179, AI3-01031, NSC-3114, PhC(O)NH2, BENZOIC ACID,AMIDE, UNII-6X80438640, PhC(=O)NH2, CHEMBL267373, DTXCID101709, 4-09-00-00725 (Beilstein Handbook Reference), 6X80438640, benzoylamine, benzeneamide, benzimide, phenylamide, N-benzoylamine, benzoyl nitrogen, benzene carboxamide, benzene-carboxamide, benzene, carbamoyl-, Benzamide, 99%, BENZAMIDE [MI], BENZAMIDE [HSDB], WLN: ZVR, benzene carboximidoic acid, Lopac-B-2009, bmse000668, Lopac0_000160, SCHEMBL16352, benzamide (ACD/Name 4.0), MLS000069472, Benzamide, p.a., 98.0%, NSC3114, YSKVTRZUSMWAQJ-UHFFFAOYSA-N, HMS2231M11, HMS3260O22, HMS3371I16, HMS3885L18, CS-Z0019, HY-Z0283, KZB48947, Tox21_200621, Tox21_500160, BDBM50106187, s4715, STK069333, AKOS000118773, CCG-204255, LP00160, SDCCGSBI-0050148.P002, CAS-55-21-0, Benzamide, purum, >=98.0% (HPLC), NCGC00015142-01, NCGC00015142-02, NCGC00015142-03, NCGC00015142-04, NCGC00015142-05, NCGC00015142-06, NCGC00015142-07, NCGC00091355-01, NCGC00091355-02, NCGC00091355-03, NCGC00258175-01, NCGC00260845-01, BP-21224, DA-61573, DS-17194, SMR000059089, SY047098, Benzamide, Vetec(TM) reagent grade, 98%, B0012, B0220, B1418, EU-0100160, NS00009285, EN300-15618, B 2009, Benzamide, purified by sublimation, >=99.5%, C09815, D70176, Q417731, SR-01000075601, SR-01000075601-1, Z33546506, Benzamide, zone-refined, purified by sublimation, 99.9%, F3145-2903, InChI=1/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9, Sulfabenzamide, Sulfabenzid, Sulfabenzide, Sulfabenzoylamide, N-Sulfamylbenzamide, 200-227-7, 55738-52-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Simple amide alkaloids |
| Deep Smiles | NC=O)cccccc6 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Benzamide is an intermediate in the Benzoate degradation via CoA ligation. Benzamides are a class of chemical compounds derived from Benzamid, the carbonic acid amide of benzoic acid. In psychiatry some substituted benzamides are therapeutically used as neuroleptics and/or antipsychotics (wikipedia) [HMDB] |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 105.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P09874, P16473, Q9NUW8, P33261, P0A6C1, Q01453, P10636, Q9Y468, P00811, P46063, P54132, Q99714, P08684, P06746, Q16236, Q99549, Q86W56, P83916, O89049, O75496, Q99700, P15289, P27695, P28332, P13726, P40261, P0DTD1, n.a. |
| Iupac Name | benzamide |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT2562, NPT210, NPT50, NPT213, NPT796, NPT51, NPT864, NPT47, NPT58, NPT149, NPT109, NPT59 |
| Xlogp | 0.6 |
| Superclass | Benzenoids |
| Subclass | Benzamides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H7NO |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KXDAEFPNCMNJSK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -0.996 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 0.812 |
| Synonyms | Amid kyseliny benzoove, Benzamide (acd/name 4.0), Benzenecarboxamide, Benzoate amide, Benzoic acid amide, Benzoylamide, PHC(=O)NH2, PHC(O)NH2, Phenyl carboxyamide, Phenylcarboxamide, Phenylcarboxyamide, Tigan, Tigan (TN), Trimethobenzamide hydrochloride, Benzoate, Benzoic acid, benzamide |
| Substituent Name | Benzoic acid or derivatives, Benzamide, Benzoyl, Aralkylamine, Primary carboxylic acid amide, Carboxamide group, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Carbonyl group, Aromatic homomonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | cC(N)=O |
| Compound Name | Benzamide |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 121.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 121.053 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 121.14 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.253195133333333 |
| Inchi | InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9) |
| Smiles | C1=CC=C(C=C1)C(=O)N |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzamides |
| Np Classifier Superclass | Peptide alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Palmatum (Plant) Rel Props:Reference:ISBN:9780387706375 - 2. Outgoing r'ship
FOUND_INto/from Aconitum Vilmorini (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Mortonia Palmeri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all