2-(4,5-dichloro-1H-imidazol-1-yl)-N-[3-(dimethylamino)propyl]acetamide

• ChemBase ID: 123913
• Molecular Formular: C10H16Cl2N4O
• Molecular Mass: 279.16624
• Monoisotopic Mass: 278.07011651
• SMILES: n1(c(c(nc1)Cl)Cl)CC(=O)NCCCN(C)C
• Canonical SMILES: CN(CCCNC(=O)Cn1cnc(c1Cl)Cl)C
• InChI: InChI=1S/C10H16Cl2N4O/c1-15(2)5-3-4-13-8(17)6-16-7-14-9(11)10(16)12/h7H,3-6H2,1-2H3,(H,13,17)
• InChIKey: RLOVYXMSSHVQNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dichloro-1H-imidazol-1-yl)-N-[3-(dimethylamino)propyl]acetamide
• IUPAC Traditional name: 2-(4,5-dichloroimidazol-1-yl)-N-[3-(dimethylamino)propyl]acetamide
• Synonyms: 2-(4,5-dichloro-1H-imidazol-1-yl)-N-(3-(dimethylamino)propyl)acetamide

Database IDs

• PubChem SID: 162218266
• PubChem CID: 49651927

CALCULATED PROPERTIES

• Acid pKa: 13.340068
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1301985
• LogD (pH = 7.4): -1.6976184
• Log P: 0.19505006
• Molar Refractivity: 70.2695 cm^3
• Polarizability: 26.739243 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true