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

• ChemBase ID: 223263
• Molecular Formular: C22H22N4O4
• Molecular Mass: 406.43448
• Monoisotopic Mass: 406.1641052
• SMILES: c1(C(=O)c2ccc(NC(=O)C(=O)NCCc3ccc(cc3)OC)cc2)n(ccn1)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)C(=O)Nc1ccc(cc1)C(=O)c1nccn1C
• InChI: InChI=1S/C22H22N4O4/c1-26-14-13-23-20(26)19(27)16-5-7-17(8-6-16)25-22(29)21(28)24-12-11-15-3-9-18(30-2)10-4-15/h3-10,13-14H,11-12H2,1-2H3,(H,24,28)(H,25,29)
• InChIKey: BCQKQAIFKFNQAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279173
• PubChem CID: 49652098

CALCULATED PROPERTIES

• Acid pKa: 10.87585
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3688898
• LogD (pH = 7.4): 2.3845081
• Log P: 2.3848507
• Molar Refractivity: 113.1698 cm^3
• Polarizability: 42.457767 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds