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

C32H32ClN7O — CID 90878994

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

N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide (PubChem CID 90878994) has the molecular formula C32H32ClN7O and a molecular weight of 566.11 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide
• PubChem CID: 90878994
• Molecular Formula: C32H32ClN7O
• Molecular Weight: 566.11 g/mol
• Exact Mass: 565.24
• IUPAC Name: N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCN)c4cccnc4)ccc3n2CCc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C32H32ClN7O/c33-26-11-5-23(6-12-26)15-18-40-29-13-10-25(32(41)39(19-16-34)27-2-1-17-37-21-27)20-28(29)38-30(40)14-7-22-3-8-24(9-4-22)31(35)36/h1-6,8-13,17,20-21H,7,14-16,18-19,34H2,(H3,35,36)
• InChIKey: MDBAWDXNGWUGAN-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 126.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.11
LogP ≤ 5	5.00
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-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide?

The IUPAC name of N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide (CID 90878994) is N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide.

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

The canonical SMILES for N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCN)c4cccnc4)ccc3n2CCc2ccc(Cl)cc2)cc1.

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

The InChIKey is MDBAWDXNGWUGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN7O/c33-26-11-5-23(6-12-26)15-18-40-29-13-10-25(32(41)39(19-16-34)27-2-1-17-37-21-27)20-28(29)38-30(40)14-7-22-3-8-24(9-4-22)31(35)36/h1-6,8-13,17,20-21H,7,14-16,18-19,34H2,(H3,35,36).

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

N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-[2-(4-chlorophenyl)ethyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide has a molecular weight of 566.11 g/mol, XLogP of 5.00, 11 rotatable bonds, 3 hydrogen bond donors, and 6 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-pyridin-3-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 90878994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).