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

• ChemBase ID: 223328
• Molecular Formular: C16H18N4O4
• Molecular Mass: 330.33852
• Monoisotopic Mass: 330.13280508
• SMILES: c1(C(=O)c2ccc(NC(=O)C(=O)NCCCO)cc2)n(ccn1)C
• Canonical SMILES: OCCCNC(=O)C(=O)Nc1ccc(cc1)C(=O)c1nccn1C
• InChI: InChI=1S/C16H18N4O4/c1-20-9-8-17-14(20)13(22)11-3-5-12(6-4-11)19-16(24)15(23)18-7-2-10-21/h3-6,8-9,21H,2,7,10H2,1H3,(H,18,23)(H,19,24)
• InChIKey: ALEPDZLSXJKCKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279238
• PubChem CID: 49652140

CALCULATED PROPERTIES

• Acid pKa: 10.870279
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.11671553
• LogD (pH = 7.4): -0.10109884
• Log P: -0.10075452
• Molar Refractivity: 88.4967 cm^3
• Polarizability: 32.859303 Å^3
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds