N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-[methyl(pyridin-2-yl)amino]piperidin-1-yl]-N-(naphthalen-1-ylmethyl)acetamide

C41H44N8O — CID 18762993

About N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-[methyl(pyridin-2-yl)amino]piperidin-1-yl]-N-(naphthalen-1-ylmethyl)acetamide

N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-[methyl(pyridin-2-yl)amino]piperidin-1-yl]-N-(naphthalen-1-ylmethyl)acetamide (PubChem CID 18762993) has the molecular formula C41H44N8O and a molecular weight of 664.86 g/mol. Its IUPAC name is N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-[methyl(pyridin-2-yl)amino]piperidin-1-yl]-N-(naphthalen-1-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-[methyl(pyridin-2-yl)amino]piperidin-1-yl]-N-(naphthalen-1-ylmethyl)acetamide
• PubChem CID: 18762993
• Molecular Formula: C41H44N8O
• Molecular Weight: 664.86 g/mol
• Exact Mass: 664.36
• IUPAC Name: N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-[methyl(pyridin-2-yl)amino]piperidin-1-yl]-N-(naphthalen-1-ylmethyl)acetamide
• SMILES: [H]/N=C(\N)c1ccc(CCc2nc3cc(N(Cc4cccc5ccccc45)C(=O)CN4CCC(N(C)c5ccccn5)CC4)ccc3n2C)cc1
• InChI: InChI=1S/C41H44N8O/c1-46(38-12-5-6-23-44-38)33-21-24-48(25-22-33)28-40(50)49(27-32-10-7-9-30-8-3-4-11-35(30)32)34-18-19-37-36(26-34)45-39(47(37)2)20-15-29-13-16-31(17-14-29)41(42)43/h3-14,16-19,23,26,33H,15,20-22,24-25,27-28H2,1-2H3,(H3,42,43)
• InChIKey: LKDNGGXXQYHQGS-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 107.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.86
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-2-[4-[methyl(pyridin-2-yl)amino]piperidin-1-yl]-N-(naphthalen-1-ylmethyl)acetamide?

The IUPAC name of N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-[methyl(pyridin-2-yl)amino]piperidin-1-yl]-N-(naphthalen-1-ylmethyl)acetamide (CID 18762993) is N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-[methyl(pyridin-2-yl)amino]piperidin-1-yl]-N-(naphthalen-1-ylmethyl)acetamide.

What is the SMILES notation for N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-[methyl(pyridin-2-yl)amino]piperidin-1-yl]-N-(naphthalen-1-ylmethyl)acetamide?

The canonical SMILES for N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-[methyl(pyridin-2-yl)amino]piperidin-1-yl]-N-(naphthalen-1-ylmethyl)acetamide is [H]/N=C(\N)c1ccc(CCc2nc3cc(N(Cc4cccc5ccccc45)C(=O)CN4CCC(N(C)c5ccccn5)CC4)ccc3n2C)cc1.

What is the InChIKey of N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-[methyl(pyridin-2-yl)amino]piperidin-1-yl]-N-(naphthalen-1-ylmethyl)acetamide?

The InChIKey is LKDNGGXXQYHQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N8O/c1-46(38-12-5-6-23-44-38)33-21-24-48(25-22-33)28-40(50)49(27-32-10-7-9-30-8-3-4-11-35(30)32)34-18-19-37-36(26-34)45-39(47(37)2)20-15-29-13-16-31(17-14-29)41(42)43/h3-14,16-19,23,26,33H,15,20-22,24-25,27-28H2,1-2H3,(H3,42,43).

What are the key properties of N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-[methyl(pyridin-2-yl)amino]piperidin-1-yl]-N-(naphthalen-1-ylmethyl)acetamide?

N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]-2-[4-[methyl(pyridin-2-yl)amino]piperidin-1-yl]-N-(naphthalen-1-ylmethyl)acetamide has a molecular weight of 664.86 g/mol, XLogP of 6.32, 11 rotatable bonds, 2 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]-2-[4-[methyl(pyridin-2-yl)amino]piperidin-1-yl]-N-(naphthalen-1-ylmethyl)acetamide is sourced from PubChem (CID 18762993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).