N-(3-methoxypropyl)-N'-[4-(1-methyl-1H-imidazole-2-carbonyl)phenyl]ethanediamide

• ChemBase ID: 223509
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 344.14845514
• SMILES: c1(C(=O)c2ccc(NC(=O)C(=O)NCCCOC)cc2)n(ccn1)C
• Canonical SMILES: COCCCNC(=O)C(=O)Nc1ccc(cc1)C(=O)c1nccn1C
• InChI: InChI=1S/C17H20N4O4/c1-21-10-9-18-15(21)14(22)12-4-6-13(7-5-12)20-17(24)16(23)19-8-3-11-25-2/h4-7,9-10H,3,8,11H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: NUJRJYHPTMATER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-N'-[4-(1-methyl-1H-imidazole-2-carbonyl)phenyl]ethanediamide
• IUPAC Traditional name: N-(3-methoxypropyl)-N'-[4-(1-methylimidazole-2-carbonyl)phenyl]ethanediamide

Database IDs

• PubChem SID: 164279419
• PubChem CID: 49652278

CALCULATED PROPERTIES

• Acid pKa: 10.876239
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.526411
• LogD (pH = 7.4): 0.54202944
• Log P: 0.542372
• Molar Refractivity: 93.2479 cm^3
• Polarizability: 34.760098 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