N-(3,5-dimethylphenyl)-2-(piperazin-1-yl)acetamide dihydrochloride

• ChemBase ID: 55245
• Molecular Formular: C14H23Cl2N3O
• Molecular Mass: 320.25792
• Monoisotopic Mass: 319.12181773
• SMILES: C(=O)(Nc1cc(cc(c1)C)C)CN1CCNCC1.Cl.Cl
• Canonical SMILES: O=C(Nc1cc(C)cc(c1)C)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C14H21N3O.2ClH/c1-11-7-12(2)9-13(8-11)16-14(18)10-17-5-3-15-4-6-17;;/h7-9,15H,3-6,10H2,1-2H3,(H,16,18);2*1H
• InChIKey: MXDQHOAPXYKTAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethylphenyl)-2-(piperazin-1-yl)acetamide dihydrochloride
• IUPAC Traditional name: N-(3,5-dimethylphenyl)-2-(piperazin-1-yl)acetamide dihydrochloride
• Synonyms: N-(3,5-Dimethylphenyl)-2-piperazin-1-ylacetamide dihydrochloride

Database IDs

• MDL Number: MFCD13857445
• PubChem SID: 162060008
• PubChem CID: 56773511

CALCULATED PROPERTIES

• Acid pKa: 13.526098
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.427861
• LogD (pH = 7.4): 0.07321628
• Log P: 1.5933691
• Molar Refractivity: 75.1878 cm^3
• Polarizability: 28.430595 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false