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

C34H35ClN6O — CID 90910329

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

N-(2-aminoethyl)-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carboxamide (PubChem CID 90910329) has the molecular formula C34H35ClN6O and a molecular weight of 579.15 g/mol. Its IUPAC name is N-(2-aminoethyl)-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carboxamide
• PubChem CID: 90910329
• Molecular Formula: C34H35ClN6O
• Molecular Weight: 579.15 g/mol
• Exact Mass: 578.26
• IUPAC Name: N-(2-aminoethyl)-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCN)Cc4ccccc4)ccc3n2CCc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C34H35ClN6O/c35-29-14-8-25(9-15-29)18-20-41-31-16-13-28(34(42)40(21-19-36)23-26-4-2-1-3-5-26)22-30(31)39-32(41)17-10-24-6-11-27(12-7-24)33(37)38/h1-9,11-16,22H,10,17-21,23,36H2,(H3,37,38)
• InChIKey: HFGDJGPEYJYICL-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 114.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.15
LogP ≤ 5	5.60
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)-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carboxamide?

The IUPAC name of N-(2-aminoethyl)-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carboxamide (CID 90910329) is N-(2-aminoethyl)-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carboxamide.

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

The canonical SMILES for N-(2-aminoethyl)-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carboxamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCN)Cc4ccccc4)ccc3n2CCc2ccc(Cl)cc2)cc1.

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

The InChIKey is HFGDJGPEYJYICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClN6O/c35-29-14-8-25(9-15-29)18-20-41-31-16-13-28(34(42)40(21-19-36)23-26-4-2-1-3-5-26)22-30(31)39-32(41)17-10-24-6-11-27(12-7-24)33(37)38/h1-9,11-16,22H,10,17-21,23,36H2,(H3,37,38).

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

N-(2-aminoethyl)-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carboxamide has a molecular weight of 579.15 g/mol, XLogP of 5.60, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-N-benzyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 90910329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).