N-methyl-N-phenyl-2-(piperazin-1-yl)acetamide

• ChemBase ID: 88704
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: N1(CCNCC1)CC(=O)N(c1ccccc1)C
• Canonical SMILES: CN(c1ccccc1)C(=O)CN1CCNCC1
• InChI: InChI=1S/C13H19N3O/c1-15(12-5-3-2-4-6-12)13(17)11-16-9-7-14-8-10-16/h2-6,14H,7-11H2,1H3
• InChIKey: IAZRIFOHJXNFPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-phenyl-2-(piperazin-1-yl)acetamide
• IUPAC Traditional name: N-methyl-N-phenyl-2-(piperazin-1-yl)acetamide
• Synonyms: 2-(Piperazin-1-yl)acet-N-methyl-N-phenylamide 97%; N-methyl-N-phenyl-2-(piperazin-1-yl)acetamide

Database IDs

• MDL Number: MFCD00040792
• PubChem SID: 162075625
• PubChem CID: 2737187

CALCULATED PROPERTIES

• Acid pKa: 17.574133
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.591644
• LogD (pH = 7.4): -1.0904056
• Log P: 0.4305924
• Molar Refractivity: 68.2213 cm^3
• Polarizability: 26.742561 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-70°C

Safety Information

• Storage Warning: Irritant