N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-(naphthalen-2-ylmethyl)-2-[(4-nitrophenyl)methylamino]acetamide;hydrochloride

C37H36ClN7O3 — CID 22450015

About N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-(naphthalen-2-ylmethyl)-2-[(4-nitrophenyl)methylamino]acetamide;hydrochloride

N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-(naphthalen-2-ylmethyl)-2-[(4-nitrophenyl)methylamino]acetamide;hydrochloride (PubChem CID 22450015) has the molecular formula C37H36ClN7O3 and a molecular weight of 662.19 g/mol. Its IUPAC name is N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-(naphthalen-2-ylmethyl)-2-[(4-nitrophenyl)methylamino]acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-(naphthalen-2-ylmethyl)-2-[(4-nitrophenyl)methylamino]acetamide;hydrochloride
• PubChem CID: 22450015
• Molecular Formula: C37H36ClN7O3
• Molecular Weight: 662.19 g/mol
• Exact Mass: 661.26
• IUPAC Name: N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-(naphthalen-2-ylmethyl)-2-[(4-nitrophenyl)methylamino]acetamide;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1ccc(CCc2nc3cc(N(Cc4ccc5ccccc5c4)C(=O)CNCc4ccc([N+](=O)[O-])cc4)ccc3n2C)cc1
• InChI: InChI=1S/C37H35N7O3.ClH/c1-42-34-18-17-32(21-33(34)41-35(42)19-11-25-6-13-29(14-7-25)37(38)39)43(24-27-8-12-28-4-2-3-5-30(28)20-27)36(45)23-40-22-26-9-15-31(16-10-26)44(46)47;/h2-10,12-18,20-21,40H,11,19,22-24H2,1H3,(H3,38,39);1H
• InChIKey: YINPDJRJZMIXBP-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 143.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.19
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-(naphthalen-2-ylmethyl)-2-[(4-nitrophenyl)methylamino]acetamide;hydrochloride?

The IUPAC name of N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-(naphthalen-2-ylmethyl)-2-[(4-nitrophenyl)methylamino]acetamide;hydrochloride (CID 22450015) is N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-(naphthalen-2-ylmethyl)-2-[(4-nitrophenyl)methylamino]acetamide;hydrochloride.

What is the SMILES notation for N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-(naphthalen-2-ylmethyl)-2-[(4-nitrophenyl)methylamino]acetamide;hydrochloride?

The canonical SMILES for N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-(naphthalen-2-ylmethyl)-2-[(4-nitrophenyl)methylamino]acetamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(CCc2nc3cc(N(Cc4ccc5ccccc5c4)C(=O)CNCc4ccc([N+](=O)[O-])cc4)ccc3n2C)cc1.

What is the InChIKey of N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-(naphthalen-2-ylmethyl)-2-[(4-nitrophenyl)methylamino]acetamide;hydrochloride?

The InChIKey is YINPDJRJZMIXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N7O3.ClH/c1-42-34-18-17-32(21-33(34)41-35(42)19-11-25-6-13-29(14-7-25)37(38)39)43(24-27-8-12-28-4-2-3-5-30(28)20-27)36(45)23-40-22-26-9-15-31(16-10-26)44(46)47;/h2-10,12-18,20-21,40H,11,19,22-24H2,1H3,(H3,38,39);1H.

What are the key properties of N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-(naphthalen-2-ylmethyl)-2-[(4-nitrophenyl)methylamino]acetamide;hydrochloride?

N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-(naphthalen-2-ylmethyl)-2-[(4-nitrophenyl)methylamino]acetamide;hydrochloride has a molecular weight of 662.19 g/mol, XLogP of 6.45, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-(naphthalen-2-ylmethyl)-2-[(4-nitrophenyl)methylamino]acetamide;hydrochloride is sourced from PubChem (CID 22450015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).