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

• ChemBase ID: 223218
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: c1(C(=O)c2ccc(NC(=O)C(=O)NC(C)C)cc2)n(ccn1)C
• Canonical SMILES: CC(NC(=O)C(=O)Nc1ccc(cc1)C(=O)c1nccn1C)C
• InChI: InChI=1S/C16H18N4O3/c1-10(2)18-15(22)16(23)19-12-6-4-11(5-7-12)13(21)14-17-8-9-20(14)3/h4-10H,1-3H3,(H,18,22)(H,19,23)
• InChIKey: IMSRIUUYICYWQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279128
• PubChem CID: 49652064

CALCULATED PROPERTIES

• Acid pKa: 10.865359
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2868097
• LogD (pH = 7.4): 1.3024249
• Log P: 1.3027707
• Molar Refractivity: 86.5064 cm^3
• Polarizability: 32.202995 Å^3
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds