N-phenyl-2-{[(phenylcarbamoyl)methyl]amino}acetamide

• ChemBase ID: 34497
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: C(=O)(Nc1ccccc1)CNCC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CNCC(=O)Nc1ccccc1
• InChI: InChI=1S/C16H17N3O2/c20-15(18-13-7-3-1-4-8-13)11-17-12-16(21)19-14-9-5-2-6-10-14/h1-10,17H,11-12H2,(H,18,20)(H,19,21)
• InChIKey: YSLNFEXMCPEDQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-2-{[(phenylcarbamoyl)methyl]amino}acetamide
• IUPAC Traditional name: N-phenyl-2-{[(phenylcarbamoyl)methyl]amino}acetamide
• Synonyms: 2-[(2-Anilino-2-oxoethyl)amino]-N-phenylacetamide

Database IDs

• CAS Number: 5408-28-6
• MDL Number: MFCD12027089
• PubChem SID: 160997804
• PubChem CID: 223296

CALCULATED PROPERTIES

• Acid pKa: 13.208357
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.10437134
• LogD (pH = 7.4): 1.479666
• Log P: 1.6316919
• Molar Refractivity: 83.4172 cm^3
• Polarizability: 31.208244 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false