N-[3-(1H-1,3-benzodiazol-2-yl)propyl]butanamide

• ChemBase ID: 257108
• Molecular Formular: C14H19N3O
• Molecular Mass: 245.32016
• Monoisotopic Mass: 245.15281224
• SMILES: n1c([nH]c2c1cccc2)CCCNC(=O)CCC
• Canonical SMILES: CCCC(=O)NCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H19N3O/c1-2-6-14(18)15-10-5-9-13-16-11-7-3-4-8-12(11)17-13/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,15,18)(H,16,17)
• InChIKey: XWSXQEPMLHHNST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04459338
• PubChem SID: 164313018
• PubChem CID: 2156928

CALCULATED PROPERTIES

• Acid pKa: 11.83434
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7104836
• LogD (pH = 7.4): 1.9439746
• Log P: 1.948064
• Molar Refractivity: 70.895 cm^3
• Polarizability: 28.758356 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.649

Product Information

• Purity: 95%