2-[4-(2-chloroacetyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide

• ChemBase ID: 251466
• Molecular Formular: C16H22ClN3O2
• Molecular Mass: 323.81778
• Monoisotopic Mass: 323.14005464
• SMILES: N1(C(=O)CCl)CCN(CC(=O)Nc2c(cccc2C)C)CC1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)CC(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C16H22ClN3O2/c1-12-4-3-5-13(2)16(12)18-14(21)11-19-6-8-20(9-7-19)15(22)10-17/h3-5H,6-11H2,1-2H3,(H,18,21)
• InChIKey: XMESWPVTWDPGSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-chloroacetyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
• IUPAC Traditional name: 2-[4-(2-chloroacetyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
• Synonyms: 2-[4-(chloroacetyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide

Database IDs

• MDL Number: MFCD08444104
• PubChem SID: 164307376
• PubChem CID: 9317226

CALCULATED PROPERTIES

• Acid pKa: 13.775331
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6827422
• LogD (pH = 7.4): 1.7398757
• Log P: 1.7406552
• Molar Refractivity: 89.5069 cm^3
• Polarizability: 33.636414 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.184

Product Information

• Purity: 95%