N-(2,6-dimethylphenyl)-2-(piperazin-1-yl)acetamide

• ChemBase ID: 35427
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: c1(NC(=O)CN2CCNCC2)c(cccc1C)C
• Canonical SMILES: O=C(Nc1c(C)cccc1C)CN1CCNCC1
• InChI: InChI=1S/C14H21N3O/c1-11-4-3-5-12(2)14(11)16-13(18)10-17-8-6-15-7-9-17/h3-5,15H,6-10H2,1-2H3,(H,16,18)
• InChIKey: NJKRFQIWDJSYOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dimethylphenyl)-2-(piperazin-1-yl)acetamide
• IUPAC Traditional name: N-(2,6-dimethylphenyl)-2-(piperazin-1-yl)acetamide
• Synonyms: N-(2,6-Dimethylphenyl)-2-(piperazin-1-yl)acetamide; N-(2,6-Dimethylphenyl)-2-piperazin-1-ylacetamide

Database IDs

• CAS Number: 5294-61-1
• MDL Number: MFCD06384973
• PubChem SID: 160998734
• PubChem CID: 2608606

CALCULATED PROPERTIES

• Acid pKa: 13.775337
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4267788
• LogD (pH = 7.4): 0.07412379
• Log P: 1.5933691
• Molar Refractivity: 75.1878 cm^3
• Polarizability: 28.431686 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 0.585

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%