N-(4-aminophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide

• ChemBase ID: 269916
• Molecular Formular: C14H22N4O
• Molecular Mass: 262.35068
• Monoisotopic Mass: 262.17936134
• SMILES: C(=O)(N(c1ccc(N)cc1)C)CN1CCN(CC1)C
• Canonical SMILES: CN(c1ccc(cc1)N)C(=O)CN1CCN(CC1)C
• InChI: InChI=1S/C14H22N4O/c1-16-7-9-18(10-8-16)11-14(19)17(2)13-5-3-12(15)4-6-13/h3-6H,7-11,15H2,1-2H3
• InChIKey: LBWNQLVDYPNHAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide
• IUPAC Traditional name: N-(4-aminophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide
• Synonyms: N-(4-aminophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide

Database IDs

• MDL Number: MFCD12457658
• PubChem SID: 164325826
• PubChem CID: 21927707

CALCULATED PROPERTIES

• Acid pKa: 17.586231
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.143661
• LogD (pH = 7.4): -0.44799167
• Log P: -0.015285634
• Molar Refractivity: 78.2164 cm^3
• Polarizability: 29.72033 Å^3
• Polar Surface Area: 52.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): -0.604

Product Information

• Purity: 95%