N-{[4-(2-methylpropanamido)phenyl]methyl}-1H-imidazole-1-carboxamide

• ChemBase ID: 257133
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: n1(C(=O)NCc2ccc(NC(=O)C(C)C)cc2)cncc1
• Canonical SMILES: O=C(C(C)C)Nc1ccc(cc1)CNC(=O)n1cncc1
• InChI: InChI=1S/C15H18N4O2/c1-11(2)14(20)18-13-5-3-12(4-6-13)9-17-15(21)19-8-7-16-10-19/h3-8,10-11H,9H2,1-2H3,(H,17,21)(H,18,20)
• InChIKey: NISVVHIPJYVFOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-methylpropanamido)phenyl]methyl}-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-{[4-(2-methylpropanamido)phenyl]methyl}imidazole-1-carboxamide
• Synonyms: N-[4-(isobutyrylamino)benzyl]-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099585
• PubChem SID: 164313043
• PubChem CID: 39869833

CALCULATED PROPERTIES

• Acid pKa: 14.021983
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2698432
• LogD (pH = 7.4): 1.2704136
• Log P: 1.270421
• Molar Refractivity: 80.5335 cm^3
• Polarizability: 30.17326 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 0.082

Product Information

• Purity: 95%