N-Benzoyl-L-phenylalaninol
PubChem CID: 100005
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| Compound Synonyms | N-Benzoyl-L-phenylalaninol, 4503-96-2, n-(1-hydroxy-3-phenylpropan-2-yl)benzamide, 92265-06-0, BENZOYL-L-PHENYLALANINOL, S(-)-N-(alpha-Hydroxymethylphenethyl)benzamide, NSC306230, NSC 306230, MLS000699503, MEGxm0_000140, SCHEMBL3682310, CHEMBL1731675, NIOSH/CV5379045, ACon0_001484, ACon1_002243, 2-Benzamido-3-phenyl-1-propanol, HMS2518H24, NSC117755, AKOS009104686, N-(1-benzyl-2-hydroxyethyl)benzamide, NSC-117755, NSC-306230, NCGC00170025-01, DA-40512, SMR000230356, DS-002401, N-(alpha-(Hydroxymethyl)phenethyl)benzamide, CV53790450, Benzamide, N-(alpha-(hydroxymethyl)phenethyl)-, AR-360/42760841, BRD-A81112810-001-01-0, Z1117859559, Benzamide, N-(1-(hydroxymethyl)-2-phenylethyl)-, (S)-, NCGC00170025-02!N-(1-hydroxy-3-phenylpropan-2-yl)benzamide |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Simple amide alkaloids |
| Deep Smiles | OCCNC=O)cccccc6))))))))Ccccccc6 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC(NCCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Phenethylamines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 268.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9UNA4, Q8WZA2 |
| Iupac Name | N-(1-hydroxy-3-phenylpropan-2-yl)benzamide |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H17NO2 |
| Scaffold Graph Node Bond Level | O=C(NCCc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RFYNAVYPYXLVOM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1875 |
| Logs | -2.541 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.549 |
| Synonyms | n-benzoyl-1-phenylalaninol, n-benzoyl-l-phenylalaninol |
| Esol Class | Soluble |
| Functional Groups | CO, cC(=O)NC |
| Compound Name | N-Benzoyl-L-phenylalaninol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 255.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 255.126 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 255.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.3684338210526317 |
| Inchi | InChI=1S/C16H17NO2/c18-12-15(11-13-7-3-1-4-8-13)17-16(19)14-9-5-2-6-10-14/h1-10,15,18H,11-12H2,(H,17,19) |
| Smiles | C1=CC=C(C=C1)CC(CO)NC(=O)C2=CC=CC=C2 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Peptide alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Alangium Salviifolium (Plant) Rel Props:Reference:ISBN:9788172361150 - 2. Outgoing r'ship
FOUND_INto/from Derris Eriocarpa (Plant) Rel Props:Source_db:npass_chem_all