N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-N-(3-phenylpropyl)benzimidazole-5-carboxamide

C48H56N8O — CID 70033500

About N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-N-(3-phenylpropyl)benzimidazole-5-carboxamide

N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-N-(3-phenylpropyl)benzimidazole-5-carboxamide (PubChem CID 70033500) has the molecular formula C48H56N8O and a molecular weight of 761.03 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-N-(3-phenylpropyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-N-(3-phenylpropyl)benzimidazole-5-carboxamide
• PubChem CID: 70033500
• Molecular Formula: C48H56N8O
• Molecular Weight: 761.03 g/mol
• Exact Mass: 760.46
• IUPAC Name: N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-N-(3-phenylpropyl)benzimidazole-5-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCCc4ccccc4)Cc4ccc(CN)cc4)ccc3n2CCCN2CCN(c3ccccc3C)CC2)cc1
• InChI: InChI=1S/C48H56N8O/c1-36-9-5-6-13-44(36)54-31-29-53(30-32-54)26-8-28-56-45-24-23-42(33-43(45)52-46(56)25-20-38-18-21-41(22-19-38)47(50)51)48(57)55(27-7-12-37-10-3-2-4-11-37)35-40-16-14-39(34-49)15-17-40/h2-6,9-11,13-19,21-24,33H,7-8,12,20,25-32,34-35,49H2,1H3,(H3,50,51)
• InChIKey: TXTJIRATSJPSMO-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 120.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.03
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-N-(3-phenylpropyl)benzimidazole-5-carboxamide?

The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-N-(3-phenylpropyl)benzimidazole-5-carboxamide (CID 70033500) is N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-N-(3-phenylpropyl)benzimidazole-5-carboxamide.

What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-N-(3-phenylpropyl)benzimidazole-5-carboxamide?

The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-N-(3-phenylpropyl)benzimidazole-5-carboxamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCCc4ccccc4)Cc4ccc(CN)cc4)ccc3n2CCCN2CCN(c3ccccc3C)CC2)cc1.

What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-N-(3-phenylpropyl)benzimidazole-5-carboxamide?

The InChIKey is TXTJIRATSJPSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56N8O/c1-36-9-5-6-13-44(36)54-31-29-53(30-32-54)26-8-28-56-45-24-23-42(33-43(45)52-46(56)25-20-38-18-21-41(22-19-38)47(50)51)48(57)55(27-7-12-37-10-3-2-4-11-37)35-40-16-14-39(34-49)15-17-40/h2-6,9-11,13-19,21-24,33H,7-8,12,20,25-32,34-35,49H2,1H3,(H3,50,51).

What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-N-(3-phenylpropyl)benzimidazole-5-carboxamide?

N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-N-(3-phenylpropyl)benzimidazole-5-carboxamide has a molecular weight of 761.03 g/mol, XLogP of 7.36, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-N-(3-phenylpropyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 70033500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).