N-[3-(dimethylamino)propyl]-1H-imidazole-1-carboxamide

• ChemBase ID: 280955
• Molecular Formular: C9H16N4O
• Molecular Mass: 196.24954
• Monoisotopic Mass: 196.13241115
• SMILES: n1(C(=O)NCCCN(C)C)cncc1
• Canonical SMILES: CN(CCCNC(=O)n1cncc1)C
• InChI: InChI=1S/C9H16N4O/c1-12(2)6-3-4-11-9(14)13-7-5-10-8-13/h5,7-8H,3-4,6H2,1-2H3,(H,11,14)
• InChIKey: PHBWMYJAZYIFKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethylamino)propyl]-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-[3-(dimethylamino)propyl]imidazole-1-carboxamide
• Synonyms: N-[3-(dimethylamino)propyl]-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099695
• PubChem SID: 180666486
• PubChem CID: 39871195

CALCULATED PROPERTIES

• Acid pKa: 15.322742
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.181097
• LogD (pH = 7.4): -2.7493024
• Log P: -0.85668033
• Molar Refractivity: 54.741 cm^3
• Polarizability: 20.911564 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.716

Product Information

• Purity: 95%