N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-phenylacetamide

• ChemBase ID: 258910
• Molecular Formular: C17H17N3O
• Molecular Mass: 279.33638
• Monoisotopic Mass: 279.13716218
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H17N3O/c21-17(12-13-6-2-1-3-7-13)18-11-10-16-19-14-8-4-5-9-15(14)20-16/h1-9H,10-12H2,(H,18,21)(H,19,20)
• InChIKey: SVROGTOACMTIGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-phenylacetamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-phenylacetamide
• Synonyms: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-phenylacetamide

Database IDs

• MDL Number: MFCD01182766
• PubChem SID: 164314820
• PubChem CID: 707541

CALCULATED PROPERTIES

• Acid pKa: 11.805754
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1219301
• LogD (pH = 7.4): 2.3447921
• Log P: 2.348638
• Molar Refractivity: 81.634 cm^3
• Polarizability: 32.847557 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 1.98

Product Information

• Purity: 95%