2-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide

• ChemBase ID: 251778
• Molecular Formular: C14H20ClN3O
• Molecular Mass: 281.7811
• Monoisotopic Mass: 281.12948996
• SMILES: N1(c2ccc(NC(=O)CCl)cc2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)c1ccc(cc1)NC(=O)CCl
• InChI: InChI=1S/C14H20ClN3O/c1-2-17-7-9-18(10-8-17)13-5-3-12(4-6-13)16-14(19)11-15/h3-6H,2,7-11H2,1H3,(H,16,19)
• InChIKey: YNMVUZYAMOIRFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
• Synonyms: 2-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide

Database IDs

• MDL Number: MFCD08444177
• PubChem SID: 164307688
• PubChem CID: 9291157

CALCULATED PROPERTIES

• Acid pKa: 14.816858
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.51484114
• LogD (pH = 7.4): 1.2579094
• Log P: 2.0602715
• Molar Refractivity: 80.9015 cm^3
• Polarizability: 30.016857 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.688

Product Information

• Purity: 95%