N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-(naphthalen-1-ylmethyl)-2-piperidin-1-ylacetamide;dihydrochloride

C35H40Cl2N6O — CID 70092490

About N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-(naphthalen-1-ylmethyl)-2-piperidin-1-ylacetamide;dihydrochloride

N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-(naphthalen-1-ylmethyl)-2-piperidin-1-ylacetamide;dihydrochloride (PubChem CID 70092490) has the molecular formula C35H40Cl2N6O and a molecular weight of 631.65 g/mol. Its IUPAC name is N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-(naphthalen-1-ylmethyl)-2-piperidin-1-ylacetamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-(naphthalen-1-ylmethyl)-2-piperidin-1-ylacetamide;dihydrochloride
• PubChem CID: 70092490
• Molecular Formula: C35H40Cl2N6O
• Molecular Weight: 631.65 g/mol
• Exact Mass: 630.26
• IUPAC Name: N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-(naphthalen-1-ylmethyl)-2-piperidin-1-ylacetamide;dihydrochloride
• SMILES: Cl.Cl.[H]/N=C(\N)c1ccc(CCc2nc3cc(N(Cc4cccc5ccccc45)C(=O)CN4CCCCC4)ccc3n2C)cc1
• InChI: InChI=1S/C35H38N6O.2ClH/c1-39-32-18-17-29(22-31(32)38-33(39)19-14-25-12-15-27(16-13-25)35(36)37)41(34(42)24-40-20-5-2-6-21-40)23-28-10-7-9-26-8-3-4-11-30(26)28;;/h3-4,7-13,15-18,22H,2,5-6,14,19-21,23-24H2,1H3,(H3,36,37);2*1H
• InChIKey: ZXUOFCFREGLBDS-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 91.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.65
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
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-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-(naphthalen-1-ylmethyl)-2-piperidin-1-ylacetamide;dihydrochloride?

The IUPAC name of N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-(naphthalen-1-ylmethyl)-2-piperidin-1-ylacetamide;dihydrochloride (CID 70092490) is N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-(naphthalen-1-ylmethyl)-2-piperidin-1-ylacetamide;dihydrochloride.

What is the SMILES notation for N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-(naphthalen-1-ylmethyl)-2-piperidin-1-ylacetamide;dihydrochloride?

The canonical SMILES for N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-(naphthalen-1-ylmethyl)-2-piperidin-1-ylacetamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(CCc2nc3cc(N(Cc4cccc5ccccc45)C(=O)CN4CCCCC4)ccc3n2C)cc1.

What is the InChIKey of N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-(naphthalen-1-ylmethyl)-2-piperidin-1-ylacetamide;dihydrochloride?

The InChIKey is ZXUOFCFREGLBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O.2ClH/c1-39-32-18-17-29(22-31(32)38-33(39)19-14-25-12-15-27(16-13-25)35(36)37)41(34(42)24-40-20-5-2-6-21-40)23-28-10-7-9-26-8-3-4-11-30(26)28;;/h3-4,7-13,15-18,22H,2,5-6,14,19-21,23-24H2,1H3,(H3,36,37);2*1H.

What are the key properties of N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-(naphthalen-1-ylmethyl)-2-piperidin-1-ylacetamide;dihydrochloride?

N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-(naphthalen-1-ylmethyl)-2-piperidin-1-ylacetamide;dihydrochloride has a molecular weight of 631.65 g/mol, XLogP of 6.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-N-(naphthalen-1-ylmethyl)-2-piperidin-1-ylacetamide;dihydrochloride is sourced from PubChem (CID 70092490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).