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

• ChemBase ID: 255793
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)C1CCCCC1
• Canonical SMILES: O=C(C1CCCCC1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H21N3O/c20-16(12-6-2-1-3-7-12)17-11-10-15-18-13-8-4-5-9-14(13)19-15/h4-5,8-9,12H,1-3,6-7,10-11H2,(H,17,20)(H,18,19)
• InChIKey: FHMOGZGTPLTORC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02079487
• PubChem SID: 164311703
• PubChem CID: 6625411

CALCULATED PROPERTIES

• Acid pKa: 11.805765
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4010906
• LogD (pH = 7.4): 2.6239545
• Log P: 2.6278005
• Molar Refractivity: 78.1143 cm^3
• Polarizability: 31.71264 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.243

Product Information

• Purity: 95%