N-(4-methylphenyl)-2-(piperazin-1-yl)acetamide

• ChemBase ID: 35396
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: C(=O)(Nc1ccc(cc1)C)CN1CCNCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C)CN1CCNCC1
• InChI: InChI=1S/C13H19N3O/c1-11-2-4-12(5-3-11)15-13(17)10-16-8-6-14-7-9-16/h2-5,14H,6-10H2,1H3,(H,15,17)
• InChIKey: MDAZMMIENIDQQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methylphenyl)-2-(piperazin-1-yl)acetamide
• IUPAC Traditional name: N-(4-methylphenyl)-2-(piperazin-1-yl)acetamide
• Synonyms: N-(4-Methylphenyl)-2-piperazin-1-ylacetamide

Database IDs

• MDL Number: MFCD06386688
• PubChem SID: 160998703
• PubChem CID: 2517639

CALCULATED PROPERTIES

• Acid pKa: 13.804834
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9411625
• LogD (pH = 7.4): -0.4401044
• Log P: 1.0799477
• Molar Refractivity: 70.1466 cm^3
• Polarizability: 26.66465 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 1.386

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%