N-{3-[benzyl(methyl)amino]propyl}-1H-imidazole-1-carboxamide

• ChemBase ID: 280971
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: n1(C(=O)NCCCN(Cc2ccccc2)C)cncc1
• Canonical SMILES: CN(Cc1ccccc1)CCCNC(=O)n1cncc1
• InChI: InChI=1S/C15H20N4O/c1-18(12-14-6-3-2-4-7-14)10-5-8-17-15(20)19-11-9-16-13-19/h2-4,6-7,9,11,13H,5,8,10,12H2,1H3,(H,17,20)
• InChIKey: AKXKWTFXVAFRDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[benzyl(methyl)amino]propyl}-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-{3-[benzyl(methyl)amino]propyl}imidazole-1-carboxamide
• Synonyms: N-{3-[benzyl(methyl)amino]propyl}-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099713
• PubChem SID: 180666502
• PubChem CID: 39871234

CALCULATED PROPERTIES

• Acid pKa: 15.3227415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3537672
• LogD (pH = 7.4): -0.77939194
• Log P: 0.8677928
• Molar Refractivity: 79.3536 cm^3
• Polarizability: 30.493448 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.164

Product Information

• Purity: 95%