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

• ChemBase ID: 169797
• Molecular Formular: C21H28N6O
• Molecular Mass: 380.48662
• Monoisotopic Mass: 380.23245955
• SMILES: NC(=N)Nc1cc(ccc1C)NC(=O)c1ccc(cc1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)NC(=N)N)C
• InChI: InChI=1S/C21H28N6O/c1-15-3-8-18(13-19(15)25-21(22)23)24-20(28)17-6-4-16(5-7-17)14-27-11-9-26(2)10-12-27/h3-8,13H,9-12,14H2,1-2H3,(H,24,28)(H4,22,23,25)
• InChIKey: AJNIAMJOBVYWFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-carbamimidamido-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
• IUPAC Traditional name: N-(3-carbamimidamido-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
• Synonyms: N-[3-[(Aminoiminomethyl)amino]-4-methylphenyl]-4-[(4-methyl-1-piperazinyl)methyl]benzamide; N-[2-Methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]guanidine; N-(3-Guanidino-4-methylphenyl)-4-(methylpiperazine-1-yl-methyl)benzamide

Database IDs

• CAS Number: 581076-65-5
• PubChem SID: 162263929
• PubChem CID: 29980915

CALCULATED PROPERTIES

• Acid pKa: 12.625789
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.7356787
• LogD (pH = 7.4): -0.112206064
• Log P: 2.3410614
• Molar Refractivity: 127.3593 cm^3
• Polarizability: 42.911133 Å^3
• Polar Surface Area: 97.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Hot Butanol
• Apperance: Off-White Solid
• Melting Point: 82-107°C dec.