N-[[4-(aminomethyl)phenyl]methyl]-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide

C37H40N6O2 — CID 91301831

About N-[[4-(aminomethyl)phenyl]methyl]-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide

N-[[4-(aminomethyl)phenyl]methyl]-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide (PubChem CID 91301831) has the molecular formula C37H40N6O2 and a molecular weight of 600.77 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[4-(aminomethyl)phenyl]methyl]-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide
• PubChem CID: 91301831
• Molecular Formula: C37H40N6O2
• Molecular Weight: 600.77 g/mol
• Exact Mass: 600.32
• IUPAC Name: N-[[4-(aminomethyl)phenyl]methyl]-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(Cc4ccccc4)Cc4ccc(CN)cc4)ccc3n2CC2CCCO2)cc1
• InChI: InChI=1S/C37H40N6O2/c38-22-27-8-10-29(11-9-27)24-42(23-28-5-2-1-3-6-28)37(44)31-17-18-34-33(21-31)41-35(43(34)25-32-7-4-20-45-32)19-14-26-12-15-30(16-13-26)36(39)40/h1-3,5-6,8-13,15-18,21,32H,4,7,14,19-20,22-25,38H2,(H3,39,40)
• InChIKey: IGISYSUCUXCEOM-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 123.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.77
LogP ≤ 5	5.59
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]-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide?

The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide (CID 91301831) is N-[[4-(aminomethyl)phenyl]methyl]-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide.

What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide?

The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(Cc4ccccc4)Cc4ccc(CN)cc4)ccc3n2CC2CCCO2)cc1.

What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide?

The InChIKey is IGISYSUCUXCEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N6O2/c38-22-27-8-10-29(11-9-27)24-42(23-28-5-2-1-3-6-28)37(44)31-17-18-34-33(21-31)41-35(43(34)25-32-7-4-20-45-32)19-14-26-12-15-30(16-13-26)36(39)40/h1-3,5-6,8-13,15-18,21,32H,4,7,14,19-20,22-25,38H2,(H3,39,40).

What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide?

N-[[4-(aminomethyl)phenyl]methyl]-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide has a molecular weight of 600.77 g/mol, XLogP of 5.59, 12 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]-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(oxolan-2-ylmethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 91301831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).