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

• ChemBase ID: 224071
• Molecular Formular: C21H20N4O4
• Molecular Mass: 392.4079
• Monoisotopic Mass: 392.14845514
• SMILES: c1(C(=O)c2ccc(NC(=O)C(=O)NCCc3ccc(cc3)O)cc2)n(ccn1)C
• Canonical SMILES: Oc1ccc(cc1)CCNC(=O)C(=O)Nc1ccc(cc1)C(=O)c1nccn1C
• InChI: InChI=1S/C21H20N4O4/c1-25-13-12-22-19(25)18(27)15-4-6-16(7-5-15)24-21(29)20(28)23-11-10-14-2-8-17(26)9-3-14/h2-9,12-13,26H,10-11H2,1H3,(H,23,28)(H,24,29)
• InChIKey: ZGRLGBCCZCAMSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279981
• PubChem CID: 49652709

CALCULATED PROPERTIES

• Acid pKa: 9.486324
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.222953
• LogD (pH = 7.4): 2.2352326
• Log P: 2.2389567
• Molar Refractivity: 108.6875 cm^3
• Polarizability: 40.550785 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