Ethyl benzylcarbamate
PubChem CID: 75801
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| Compound Synonyms | Ethyl benzylcarbamate, 2621-78-5, Ethyl N-benzylcarbamate, ETHYL-N-BENZYLCARBAMATE, Carbamic acid, (phenylmethyl)-, ethyl ester, HW5P5M9LUM, NSC-3167, benzylurethane, Benzylurethan, EINECS 220-064-5, AI3-18051, N-Benzyl-O-ethylurethane, Maybridge1_003377, UNII-HW5P5M9LUM, MLS001074427, SCHEMBL423344, CHEMBL1491504, HMS551B11, DTXSID30180849, NSC3167, HMS2197D22, NSC 3167, CCG-53245, AKOS002963871, Carbamic acid, N-benzyl-, ethyl ester, BENZYLCARBAMIC ACID, ETHYL ESTER, NCGC00247626-01, SMR000673544, DB-046896, CS-0299249, NS00021957, Carbamic acid, N-(phenylmethyl)-, ethyl ester, SR-01000642421-1, Z31478129, NVJ |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Phenylalanine-derived alkaloids |
| Deep Smiles | CCOC=O)NCcccccc6 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 153.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl N-benzylcarbamate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H13NO2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | XSXLCQLOFRENHC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | benzyl urethane |
| Esol Class | Soluble |
| Functional Groups | CNC(=O)OC |
| Compound Name | Ethyl benzylcarbamate |
| Exact Mass | 179.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 179.095 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 179.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H13NO2/c1-2-13-10(12)11-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12) |
| Smiles | CCOC(=O)NCC1=CC=CC=C1 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Modesta (Plant) Rel Props:Reference:https://doi.org/10.5897/jmpr12.016