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

• ChemBase ID: 224029
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: c1(C(=O)c2ccc(NC(=O)C(=O)NCCCNC)cc2)n(ccn1)C
• Canonical SMILES: CNCCCNC(=O)C(=O)Nc1ccc(cc1)C(=O)c1nccn1C
• InChI: InChI=1S/C17H21N5O3/c1-18-8-3-9-20-16(24)17(25)21-13-6-4-12(5-7-13)14(23)15-19-10-11-22(15)2/h4-7,10-11,18H,3,8-9H2,1-2H3,(H,20,24)(H,21,25)
• InChIKey: CBOXTFFIDUPATP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279939
• PubChem CID: 49652677

CALCULATED PROPERTIES

• Acid pKa: 10.982898
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.020215
• LogD (pH = 7.4): -2.4888659
• Log P: -0.18133569
• Molar Refractivity: 94.9288 cm^3
• Polarizability: 35.5671 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds