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

• ChemBase ID: 174088
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: C1CN(CCN1Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)[N+](=O)[O-])C)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C20H24N4O3/c1-15-3-8-18(13-19(15)24(26)27)21-20(25)17-6-4-16(5-7-17)14-23-11-9-22(2)10-12-23/h3-8,13H,9-12,14H2,1-2H3,(H,21,25)
• InChIKey: GHWOXPOJAZVXAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methyl-3-nitrophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
• IUPAC Traditional name: N-(4-methyl-3-nitrophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
• Synonyms: N-(3-Nitro-4-methyl-phenyl)-4-(4-methyl-piperazin-1-yl)-benzamide; N-(4-Methyl-3-nitrophenyl)-4-[(4-methyl-1-piperazinyl)methyl]benzamide; N-(4-Methyl-3-nitrophenyl)-4-(4-methylpiperazinomethyl)benzamide

Database IDs

• CAS Number: 581076-60-0
• PubChem SID: 164229998
• PubChem CID: 29984087

CALCULATED PROPERTIES

• Acid pKa: 10.018337
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.60802954
• LogD (pH = 7.4): 2.3803144
• Log P: 3.1942964
• Molar Refractivity: 108.5502 cm^3
• Polarizability: 39.92743 Å^3
• Polar Surface Area: 81.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; THF
• Apperance: Off-White Solid
• Melting Point: 101-104°C