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

• ChemBase ID: 223820
• Molecular Formular: C21H20N4O4
• Molecular Mass: 392.4079
• Monoisotopic Mass: 392.14845514
• SMILES: c1(C(=O)c2ccc(NC(=O)C(=O)NCc3ccc(cc3)OC)cc2)n(ccn1)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)C(=O)Nc1ccc(cc1)C(=O)c1nccn1C
• InChI: InChI=1S/C21H20N4O4/c1-25-12-11-22-19(25)18(26)15-5-7-16(8-6-15)24-21(28)20(27)23-13-14-3-9-17(29-2)10-4-14/h3-12H,13H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: XCJRUKXQPHRYCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279730
• PubChem CID: 49652517

CALCULATED PROPERTIES

• Acid pKa: 10.821197
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0802283
• LogD (pH = 7.4): 2.0958297
• Log P: 2.0961895
• Molar Refractivity: 108.4148 cm^3
• Polarizability: 40.61897 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds