N-[4-(1-methyl-1H-imidazole-2-carbonyl)phenyl]-N'-{[(propan-2-yl)carbamoyl]methyl}ethanediamide

• ChemBase ID: 223698
• Molecular Formular: C18H21N5O4
• Molecular Mass: 371.39044
• Monoisotopic Mass: 371.15935418
• SMILES: c1(C(=O)c2ccc(NC(=O)C(=O)NCC(=O)NC(C)C)cc2)n(ccn1)C
• Canonical SMILES: CC(NC(=O)CNC(=O)C(=O)Nc1ccc(cc1)C(=O)c1nccn1C)C
• InChI: InChI=1S/C18H21N5O4/c1-11(2)21-14(24)10-20-17(26)18(27)22-13-6-4-12(5-7-13)15(25)16-19-8-9-23(16)3/h4-9,11H,10H2,1-3H3,(H,20,26)(H,21,24)(H,22,27)
• InChIKey: SWUXIEXIFNXDEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1-methyl-1H-imidazole-2-carbonyl)phenyl]-N'-{[(propan-2-yl)carbamoyl]methyl}ethanediamide
• IUPAC Traditional name: N-[(isopropylcarbamoyl)methyl]-N'-[4-(1-methylimidazole-2-carbonyl)phenyl]ethanediamide

Database IDs

• PubChem SID: 164279608
• PubChem CID: 49652422

CALCULATED PROPERTIES

• Acid pKa: 10.721157
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.1815258
• LogD (pH = 7.4): 0.19708973
• Log P: 0.19748749
• Molar Refractivity: 99.3099 cm^3
• Polarizability: 37.135334 Å^3
• Polar Surface Area: 122.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds