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

• ChemBase ID: 223196
• Molecular Formular: C16H18N4O4
• Molecular Mass: 330.33852
• Monoisotopic Mass: 330.13280508
• SMILES: c1(C(=O)c2ccc(NC(=O)C(=O)NC[C@H](O)C)cc2)n(ccn1)C
• Canonical SMILES: C[C@H](CNC(=O)C(=O)Nc1ccc(cc1)C(=O)c1nccn1C)O
• InChI: InChI=1S/C16H18N4O4/c1-10(21)9-18-15(23)16(24)19-12-5-3-11(4-6-12)13(22)14-17-7-8-20(14)2/h3-8,10,21H,9H2,1-2H3,(H,18,23)(H,19,24)/t10-/m1/s1
• InChIKey: MJZTZKVIDYONOP-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279106
• PubChem CID: 49652049

CALCULATED PROPERTIES

• Acid pKa: 10.817182
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.23989953
• LogD (pH = 7.4): 0.25549948
• Log P: 0.25586075
• Molar Refractivity: 88.0501 cm^3
• Polarizability: 32.859303 Å^3
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds