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

• ChemBase ID: 256543
• Molecular Formular: C13H17N3O
• Molecular Mass: 231.29358
• Monoisotopic Mass: 231.13716218
• SMILES: n1c([nH]c2c1cccc2)CCCNC(=O)CC
• Canonical SMILES: CCC(=O)NCCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H17N3O/c1-2-13(17)14-9-5-8-12-15-10-6-3-4-7-11(10)16-12/h3-4,6-7H,2,5,8-9H2,1H3,(H,14,17)(H,15,16)
• InChIKey: VYPXOJGAZPXWOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04459337
• PubChem SID: 164312453
• PubChem CID: 2068256

CALCULATED PROPERTIES

• Acid pKa: 11.834337
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2659152
• LogD (pH = 7.4): 1.499406
• Log P: 1.5034953
• Molar Refractivity: 66.294 cm^3
• Polarizability: 26.91292 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.12

Product Information

• Purity: 95%