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

• ChemBase ID: 258912
• Molecular Formular: C17H17N3O
• Molecular Mass: 279.33638
• Monoisotopic Mass: 279.13716218
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)C(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H17N3O/c1-12-5-4-6-13(11-12)17(21)18-10-9-16-19-14-7-2-3-8-15(14)20-16/h2-8,11H,9-10H2,1H3,(H,18,21)(H,19,20)
• InChIKey: WEKDMJNWYYYARY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01034013
• PubChem SID: 164314822
• PubChem CID: 723577

CALCULATED PROPERTIES

• Acid pKa: 11.805564
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6551874
• LogD (pH = 7.4): 2.8780482
• Log P: 2.881894
• Molar Refractivity: 82.6238 cm^3
• Polarizability: 32.543808 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.65

Product Information

• Purity: 95%