N-[4-(1-methyl-1H-imidazole-2-carbonyl)phenyl]ethanediamide

• ChemBase ID: 223800
• Molecular Formular: C13H12N4O3
• Molecular Mass: 272.25938
• Monoisotopic Mass: 272.09094026
• SMILES: c1(C(=O)c2ccc(NC(=O)C(=O)N)cc2)n(ccn1)C
• Canonical SMILES: O=C(C(=O)N)Nc1ccc(cc1)C(=O)c1nccn1C
• InChI: InChI=1S/C13H12N4O3/c1-17-7-6-15-12(17)10(18)8-2-4-9(5-3-8)16-13(20)11(14)19/h2-7H,1H3,(H2,14,19)(H,16,20)
• InChIKey: KWYVMXJUIKRWDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1-methyl-1H-imidazole-2-carbonyl)phenyl]ethanediamide
• IUPAC Traditional name: N-[4-(1-methylimidazole-2-carbonyl)phenyl]ethanediamide

Database IDs

• PubChem SID: 164279710
• PubChem CID: 49652499

CALCULATED PROPERTIES

• Acid pKa: 10.900217
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28975093
• LogD (pH = 7.4): 0.30538726
• Log P: 0.3057117
• Molar Refractivity: 72.4423 cm^3
• Polarizability: 26.706882 Å^3
• Polar Surface Area: 107.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds