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

C32H39N7O — CID 70033776

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

N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)-N-pyridin-3-ylbenzimidazole-5-carboxamide (PubChem CID 70033776) has the molecular formula C32H39N7O and a molecular weight of 537.71 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)-N-pyridin-3-ylbenzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)-N-pyridin-3-ylbenzimidazole-5-carboxamide
• PubChem CID: 70033776
• Molecular Formula: C32H39N7O
• Molecular Weight: 537.71 g/mol
• Exact Mass: 537.32
• IUPAC Name: N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)-N-pyridin-3-ylbenzimidazole-5-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCN)c4cccnc4)ccc3n2CCC2CCCCC2)cc1
• InChI: InChI=1S/C32H39N7O/c33-17-20-38(27-7-4-18-36-22-27)32(40)26-13-14-29-28(21-26)37-30(39(29)19-16-23-5-2-1-3-6-23)15-10-24-8-11-25(12-9-24)31(34)35/h4,7-9,11-14,18,21-23H,1-3,5-6,10,15-17,19-20,33H2,(H3,34,35)
• InChIKey: AAJHQZQFWSSVED-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 126.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.71
LogP ≤ 5	5.08
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-cyclohexylethyl)-N-pyridin-3-ylbenzimidazole-5-carboxamide?

The IUPAC name of N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)-N-pyridin-3-ylbenzimidazole-5-carboxamide (CID 70033776) is N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)-N-pyridin-3-ylbenzimidazole-5-carboxamide.

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

The canonical SMILES for N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)-N-pyridin-3-ylbenzimidazole-5-carboxamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCN)c4cccnc4)ccc3n2CCC2CCCCC2)cc1.

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

The InChIKey is AAJHQZQFWSSVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O/c33-17-20-38(27-7-4-18-36-22-27)32(40)26-13-14-29-28(21-26)37-30(39(29)19-16-23-5-2-1-3-6-23)15-10-24-8-11-25(12-9-24)31(34)35/h4,7-9,11-14,18,21-23H,1-3,5-6,10,15-17,19-20,33H2,(H3,34,35).

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

N-(2-aminoethyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(2-cyclohexylethyl)-N-pyridin-3-ylbenzimidazole-5-carboxamide has a molecular weight of 537.71 g/mol, XLogP of 5.08, 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-cyclohexylethyl)-N-pyridin-3-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 70033776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).