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

• ChemBase ID: 256545
• Molecular Formular: C14H19N3O
• Molecular Mass: 245.32016
• Monoisotopic Mass: 245.15281224
• SMILES: n1c([nH]c2c1cccc2)CCCNC(=O)C(C)C
• Canonical SMILES: O=C(C(C)C)NCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H19N3O/c1-10(2)14(18)15-9-5-8-13-16-11-6-3-4-7-12(11)17-13/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,15,18)(H,16,17)
• InChIKey: YUBZHVRKTFITEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04218420
• PubChem SID: 164312455
• PubChem CID: 2140210

CALCULATED PROPERTIES

• Acid pKa: 11.834337
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8089011
• LogD (pH = 7.4): 2.0423923
• Log P: 2.0464816
• Molar Refractivity: 70.8685 cm^3
• Polarizability: 28.758356 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.429

Product Information

• Purity: 95%