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

• ChemBase ID: 223961
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: c1(C(=O)c2ccc(NC(=O)C(=O)NC(CCc3ccccc3)C)cc2)n(ccn1)C
• Canonical SMILES: CC(NC(=O)C(=O)Nc1ccc(cc1)C(=O)c1nccn1C)CCc1ccccc1
• InChI: InChI=1S/C23H24N4O3/c1-16(8-9-17-6-4-3-5-7-17)25-22(29)23(30)26-19-12-10-18(11-13-19)20(28)21-24-14-15-27(21)2/h3-7,10-16H,8-9H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: PNOIPTSYWLWETQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279871
• PubChem CID: 49652620

CALCULATED PROPERTIES

• Acid pKa: 10.880369
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3877048
• LogD (pH = 7.4): 3.4033244
• Log P: 3.4036658
• Molar Refractivity: 115.7264 cm^3
• Polarizability: 43.60835 Å^3
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds