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

• ChemBase ID: 230623
• Molecular Formular: C16H15N3O
• Molecular Mass: 265.3098
• Monoisotopic Mass: 265.12151212
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H15N3O/c20-16(12-6-2-1-3-7-12)17-11-10-15-18-13-8-4-5-9-14(13)19-15/h1-9H,10-11H2,(H,17,20)(H,18,19)
• InChIKey: YRGGTYXDASSWSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 107313-47-3
• MDL Number: MFCD00522697
• PubChem SID: 164286533
• PubChem CID: 675103

CALCULATED PROPERTIES

• Acid pKa: 11.805519
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.141766
• LogD (pH = 7.4): 2.364627
• Log P: 2.3684726
• Molar Refractivity: 77.5826 cm^3
• Polarizability: 30.777523 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.151

Product Information

• Purity: 95%