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

• ChemBase ID: 123912
• Molecular Formular: C9H14Cl2N4O
• Molecular Mass: 265.13966
• Monoisotopic Mass: 264.05446645
• SMILES: n1(c(c(nc1)Cl)Cl)CC(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)Cn1cnc(c1Cl)Cl)C
• InChI: InChI=1S/C9H14Cl2N4O/c1-14(2)4-3-12-7(16)5-15-6-13-8(10)9(15)11/h6H,3-5H2,1-2H3,(H,12,16)
• InChIKey: IVOZLPUDXNIVLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218265
• PubChem CID: 49651926

CALCULATED PROPERTIES

• Acid pKa: 13.167388
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.754382
• LogD (pH = 7.4): -1.0045797
• Log P: 0.13509032
• Molar Refractivity: 65.4041 cm^3
• Polarizability: 24.91557 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true