N-(3-amino-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide

• ChemBase ID: 173286
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: C1CN(CCN1Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)N)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)N)C
• InChI: InChI=1S/C20H26N4O/c1-15-3-8-18(13-19(15)21)22-20(25)17-6-4-16(5-7-17)14-24-11-9-23(2)10-12-24/h3-8,13H,9-12,14,21H2,1-2H3,(H,22,25)
• InChIKey: FXJLDIHKTIMSKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
• IUPAC Traditional name: N-(3-amino-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
• Synonyms: N-(3-Amino-4-methyl-phenyl)-4-(4-methyl-piperazin-1-yl)-benzamide; N-(4-Methyl-3-aminophenyl)-4-(4-methylpiperazinomethyl)benzamide

Database IDs

• CAS Number: 581076-63-3
• PubChem SID: 164229196
• PubChem CID: 11702833

CALCULATED PROPERTIES

• Acid pKa: 13.085418
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.16707349
• LogD (pH = 7.4): 1.6121863
• Log P: 2.5381424
• Molar Refractivity: 105.9259 cm^3
• Polarizability: 39.22593 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Yellowish-Orange Solid