N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[(4-methylphenyl)methyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide

C38H37N7O — CID 18674402

About N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[(4-methylphenyl)methyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide

N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[(4-methylphenyl)methyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide (PubChem CID 18674402) has the molecular formula C38H37N7O and a molecular weight of 607.76 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[(4-methylphenyl)methyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[(4-methylphenyl)methyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide
• PubChem CID: 18674402
• Molecular Formula: C38H37N7O
• Molecular Weight: 607.76 g/mol
• Exact Mass: 607.31
• IUPAC Name: N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[(4-methylphenyl)methyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(Cc4ccc(CN)cc4)c4cccnc4)ccc3n2Cc2ccc(C)cc2)cc1
• InChI: InChI=1S/C38H37N7O/c1-26-4-6-29(7-5-26)25-45-35-18-17-32(21-34(35)43-36(45)19-14-27-12-15-31(16-13-27)37(40)41)38(46)44(33-3-2-20-42-23-33)24-30-10-8-28(22-39)9-11-30/h2-13,15-18,20-21,23H,14,19,22,24-25,39H2,1H3,(H3,40,41)
• InChIKey: OBEAPAOIBUZZCI-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 126.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.76
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[(4-methylphenyl)methyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide?

The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[(4-methylphenyl)methyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide (CID 18674402) is N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[(4-methylphenyl)methyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide.

What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[(4-methylphenyl)methyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide?

The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[(4-methylphenyl)methyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(Cc4ccc(CN)cc4)c4cccnc4)ccc3n2Cc2ccc(C)cc2)cc1.

What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[(4-methylphenyl)methyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide?

The InChIKey is OBEAPAOIBUZZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N7O/c1-26-4-6-29(7-5-26)25-45-35-18-17-32(21-34(35)43-36(45)19-14-27-12-15-31(16-13-27)37(40)41)38(46)44(33-3-2-20-42-23-33)24-30-10-8-28(22-39)9-11-30/h2-13,15-18,20-21,23H,14,19,22,24-25,39H2,1H3,(H3,40,41).

What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[(4-methylphenyl)methyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide?

N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[(4-methylphenyl)methyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide has a molecular weight of 607.76 g/mol, XLogP of 6.16, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(aminomethyl)phenyl]methyl]-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[(4-methylphenyl)methyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 18674402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).