2-[4-(2-chloroacetyl)piperazin-1-yl]-N-(propan-2-yl)acetamide hydrochloride

• ChemBase ID: 246721
• Molecular Formular: C11H21Cl2N3O2
• Molecular Mass: 298.20934
• Monoisotopic Mass: 297.10108229
• SMILES: N1(C(=O)CCl)CCN(CC(=O)NC(C)C)CC1.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)CC(=O)NC(C)C.Cl
• InChI: InChI=1S/C11H20ClN3O2.ClH/c1-9(2)13-10(16)8-14-3-5-15(6-4-14)11(17)7-12;/h9H,3-8H2,1-2H3,(H,13,16);1H
• InChIKey: YRSCDZMOXJDSDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-chloroacetyl)piperazin-1-yl]-N-(propan-2-yl)acetamide hydrochloride
• IUPAC Traditional name: 2-[4-(2-chloroacetyl)piperazin-1-yl]-N-isopropylacetamide hydrochloride
• Synonyms: 2-[4-(chloroacetyl)piperazin-1-yl]-N-isopropylacetamide hydrochloride

Database IDs

• MDL Number: MFCD06673124
• PubChem SID: 164302631
• PubChem CID: 16196053

CALCULATED PROPERTIES

• Acid pKa: 14.899617
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6750622
• LogD (pH = 7.4): -0.53252965
• Log P: -0.5303731
• Molar Refractivity: 67.0335 cm^3
• Polarizability: 26.094782 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.469

Product Information

• Purity: 95%
• Salt Data: HCl