N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-N-(3-phenylpropyl)benzimidazole-5-carboxamide

C36H39ClN6O — CID 91394508

About N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-N-(3-phenylpropyl)benzimidazole-5-carboxamide

N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-N-(3-phenylpropyl)benzimidazole-5-carboxamide (PubChem CID 91394508) has the molecular formula C36H39ClN6O and a molecular weight of 607.20 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-N-(3-phenylpropyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-N-(3-phenylpropyl)benzimidazole-5-carboxamide
• PubChem CID: 91394508
• Molecular Formula: C36H39ClN6O
• Molecular Weight: 607.20 g/mol
• Exact Mass: 606.29
• IUPAC Name: N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-N-(3-phenylpropyl)benzimidazole-5-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCN)CCCc4ccccc4)ccc3n2CCc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C36H39ClN6O/c37-31-16-10-28(11-17-31)20-23-43-33-18-15-30(36(44)42(24-21-38)22-4-7-26-5-2-1-3-6-26)25-32(33)41-34(43)19-12-27-8-13-29(14-9-27)35(39)40/h1-3,5-6,8-11,13-18,25H,4,7,12,19-24,38H2,(H3,39,40)
• InChIKey: PNIWYDDYSFXWPD-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 114.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.20
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-N-(3-phenylpropyl)benzimidazole-5-carboxamide?

The IUPAC name of N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-N-(3-phenylpropyl)benzimidazole-5-carboxamide (CID 91394508) is N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-N-(3-phenylpropyl)benzimidazole-5-carboxamide.

What is the SMILES notation for N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-N-(3-phenylpropyl)benzimidazole-5-carboxamide?

The canonical SMILES for N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-N-(3-phenylpropyl)benzimidazole-5-carboxamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCN)CCCc4ccccc4)ccc3n2CCc2ccc(Cl)cc2)cc1.

What is the InChIKey of N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-N-(3-phenylpropyl)benzimidazole-5-carboxamide?

The InChIKey is PNIWYDDYSFXWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39ClN6O/c37-31-16-10-28(11-17-31)20-23-43-33-18-15-30(36(44)42(24-21-38)22-4-7-26-5-2-1-3-6-26)25-32(33)41-34(43)19-12-27-8-13-29(14-9-27)35(39)40/h1-3,5-6,8-11,13-18,25H,4,7,12,19-24,38H2,(H3,39,40).

What are the key properties of N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-N-(3-phenylpropyl)benzimidazole-5-carboxamide?

N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-N-(3-phenylpropyl)benzimidazole-5-carboxamide has a molecular weight of 607.20 g/mol, XLogP of 6.04, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-N-(3-phenylpropyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 91394508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).