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

• ChemBase ID: 223338
• Molecular Formular: C16H18N4O4
• Molecular Mass: 330.33852
• Monoisotopic Mass: 330.13280508
• SMILES: c1(C(=O)c2ccc(NC(=O)C(=O)NCCOC)cc2)n(ccn1)C
• Canonical SMILES: COCCNC(=O)C(=O)Nc1ccc(cc1)C(=O)c1nccn1C
• InChI: InChI=1S/C16H18N4O4/c1-20-9-7-17-14(20)13(21)11-3-5-12(6-4-11)19-16(23)15(22)18-8-10-24-2/h3-7,9H,8,10H2,1-2H3,(H,18,22)(H,19,23)
• InChIKey: WKOBSJWCXIAFGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279248
• PubChem CID: 49652148

CALCULATED PROPERTIES

• Acid pKa: 10.823275
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.46645105
• LogD (pH = 7.4): 0.482053
• Log P: 0.48241225
• Molar Refractivity: 88.3825 cm^3
• Polarizability: 32.92887 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