2-[2-(4-carbamimidoylphenyl)ethyl]-1-methyl-N-[4-(2-oxo-3-phenylimidazolidin-1-yl)piperidin-1-yl]benzimidazole-5-carboxamide;hydrochloride

C32H37ClN8O2 — CID 22569924

About 2-[2-(4-carbamimidoylphenyl)ethyl]-1-methyl-N-[4-(2-oxo-3-phenylimidazolidin-1-yl)piperidin-1-yl]benzimidazole-5-carboxamide;hydrochloride

2-[2-(4-carbamimidoylphenyl)ethyl]-1-methyl-N-[4-(2-oxo-3-phenylimidazolidin-1-yl)piperidin-1-yl]benzimidazole-5-carboxamide;hydrochloride (PubChem CID 22569924) has the molecular formula C32H37ClN8O2 and a molecular weight of 601.16 g/mol. Its IUPAC name is 2-[2-(4-carbamimidoylphenyl)ethyl]-1-methyl-N-[4-(2-oxo-3-phenylimidazolidin-1-yl)piperidin-1-yl]benzimidazole-5-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[2-(4-carbamimidoylphenyl)ethyl]-1-methyl-N-[4-(2-oxo-3-phenylimidazolidin-1-yl)piperidin-1-yl]benzimidazole-5-carboxamide;hydrochloride
• PubChem CID: 22569924
• Molecular Formula: C32H37ClN8O2
• Molecular Weight: 601.16 g/mol
• Exact Mass: 600.27
• IUPAC Name: 2-[2-(4-carbamimidoylphenyl)ethyl]-1-methyl-N-[4-(2-oxo-3-phenylimidazolidin-1-yl)piperidin-1-yl]benzimidazole-5-carboxamide;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)NN4CCC(N5CCN(c6ccccc6)C5=O)CC4)ccc3n2C)cc1
• InChI: InChI=1S/C32H36N8O2.ClH/c1-37-28-13-12-24(21-27(28)35-29(37)14-9-22-7-10-23(11-8-22)30(33)34)31(41)36-38-17-15-26(16-18-38)40-20-19-39(32(40)42)25-5-3-2-4-6-25;/h2-8,10-13,21,26H,9,14-20H2,1H3,(H3,33,34)(H,36,41);1H
• InChIKey: YBBBKZKBNPDAFG-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 123.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.16
LogP ≤ 5	4.12
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 2-[2-(4-carbamimidoylphenyl)ethyl]-1-methyl-N-[4-(2-oxo-3-phenylimidazolidin-1-yl)piperidin-1-yl]benzimidazole-5-carboxamide;hydrochloride?

The IUPAC name of 2-[2-(4-carbamimidoylphenyl)ethyl]-1-methyl-N-[4-(2-oxo-3-phenylimidazolidin-1-yl)piperidin-1-yl]benzimidazole-5-carboxamide;hydrochloride (CID 22569924) is 2-[2-(4-carbamimidoylphenyl)ethyl]-1-methyl-N-[4-(2-oxo-3-phenylimidazolidin-1-yl)piperidin-1-yl]benzimidazole-5-carboxamide;hydrochloride.

What is the SMILES notation for 2-[2-(4-carbamimidoylphenyl)ethyl]-1-methyl-N-[4-(2-oxo-3-phenylimidazolidin-1-yl)piperidin-1-yl]benzimidazole-5-carboxamide;hydrochloride?

The canonical SMILES for 2-[2-(4-carbamimidoylphenyl)ethyl]-1-methyl-N-[4-(2-oxo-3-phenylimidazolidin-1-yl)piperidin-1-yl]benzimidazole-5-carboxamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)NN4CCC(N5CCN(c6ccccc6)C5=O)CC4)ccc3n2C)cc1.

What is the InChIKey of 2-[2-(4-carbamimidoylphenyl)ethyl]-1-methyl-N-[4-(2-oxo-3-phenylimidazolidin-1-yl)piperidin-1-yl]benzimidazole-5-carboxamide;hydrochloride?

The InChIKey is YBBBKZKBNPDAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8O2.ClH/c1-37-28-13-12-24(21-27(28)35-29(37)14-9-22-7-10-23(11-8-22)30(33)34)31(41)36-38-17-15-26(16-18-38)40-20-19-39(32(40)42)25-5-3-2-4-6-25;/h2-8,10-13,21,26H,9,14-20H2,1H3,(H3,33,34)(H,36,41);1H.

What are the key properties of 2-[2-(4-carbamimidoylphenyl)ethyl]-1-methyl-N-[4-(2-oxo-3-phenylimidazolidin-1-yl)piperidin-1-yl]benzimidazole-5-carboxamide;hydrochloride?

2-[2-(4-carbamimidoylphenyl)ethyl]-1-methyl-N-[4-(2-oxo-3-phenylimidazolidin-1-yl)piperidin-1-yl]benzimidazole-5-carboxamide;hydrochloride has a molecular weight of 601.16 g/mol, XLogP of 4.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-carbamimidoylphenyl)ethyl]-1-methyl-N-[4-(2-oxo-3-phenylimidazolidin-1-yl)piperidin-1-yl]benzimidazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 22569924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).