N-(2-ethylphenyl)-2-(piperazin-1-yl)acetamide

• ChemBase ID: 245003
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: C(=O)(Nc1c(CC)cccc1)CN1CCNCC1
• Canonical SMILES: CCc1ccccc1NC(=O)CN1CCNCC1
• InChI: InChI=1S/C14H21N3O/c1-2-12-5-3-4-6-13(12)16-14(18)11-17-9-7-15-8-10-17/h3-6,15H,2,7-11H2,1H3,(H,16,18)
• InChIKey: UPAZJBWZWGMLTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06386703
• PubChem SID: 164300913
• PubChem CID: 2517694

CALCULATED PROPERTIES

• Acid pKa: 13.5742855
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.495906
• LogD (pH = 7.4): 0.0050410843
• Log P: 1.5245163
• Molar Refractivity: 74.7476 cm^3
• Polarizability: 28.508696 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 1.045

Product Information

• Purity: 95%