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

• ChemBase ID: 223764
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: c1(C(=O)c2ccc(NC(=O)C(=O)NCCN(C)C)cc2)n(ccn1)C
• Canonical SMILES: CN(CCNC(=O)C(=O)Nc1ccc(cc1)C(=O)c1nccn1C)C
• InChI: InChI=1S/C17H21N5O3/c1-21(2)10-8-19-16(24)17(25)20-13-6-4-12(5-7-13)14(23)15-18-9-11-22(15)3/h4-7,9,11H,8,10H2,1-3H3,(H,19,24)(H,20,25)
• InChIKey: LNRZUHOICIWFQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279674
• PubChem CID: 49652472

CALCULATED PROPERTIES

• Acid pKa: 10.869491
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.112174
• LogD (pH = 7.4): -0.3224784
• Log P: 0.5480323
• Molar Refractivity: 95.3581 cm^3
• Polarizability: 35.5671 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds