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

• ChemBase ID: 245576
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: N(c1c(c(ccc1)C)C)C(=O)CN1CCNCC1
• Canonical SMILES: O=C(Nc1cccc(c1C)C)CN1CCNCC1
• InChI: InChI=1S/C14H21N3O/c1-11-4-3-5-13(12(11)2)16-14(18)10-17-8-6-15-7-9-17/h3-5,15H,6-10H2,1-2H3,(H,16,18)
• InChIKey: YIBWCYZYAXQOBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655303
• PubChem SID: 164301486
• PubChem CID: 2531865

CALCULATED PROPERTIES

• Acid pKa: 13.647244
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.427222
• LogD (pH = 7.4): 0.07375235
• Log P: 1.5933691
• Molar Refractivity: 75.1878 cm^3
• Polarizability: 28.431025 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 1.185

Product Information

• Purity: 95%