4-[[4-cyclohexyl-N-[1-(5-methoxynaphthalen-2-yl)ethylcarbamoyl]anilino]methyl]-N-(N-iminocarbamimidoyl)benzamide

C35H38N6O3 — CID 153259048

About 4-[[4-cyclohexyl-N-[1-(5-methoxynaphthalen-2-yl)ethylcarbamoyl]anilino]methyl]-N-(N-iminocarbamimidoyl)benzamide

4-[[4-cyclohexyl-N-[1-(5-methoxynaphthalen-2-yl)ethylcarbamoyl]anilino]methyl]-N-(N-iminocarbamimidoyl)benzamide (PubChem CID 153259048) has the molecular formula C35H38N6O3 and a molecular weight of 590.73 g/mol. Its IUPAC name is 4-[[4-cyclohexyl-N-[1-(5-methoxynaphthalen-2-yl)ethylcarbamoyl]anilino]methyl]-N-(N-iminocarbamimidoyl)benzamide.

Molecular Properties

• Compound Name: 4-[[4-cyclohexyl-N-[1-(5-methoxynaphthalen-2-yl)ethylcarbamoyl]anilino]methyl]-N-(N-iminocarbamimidoyl)benzamide
• PubChem CID: 153259048
• Molecular Formula: C35H38N6O3
• Molecular Weight: 590.73 g/mol
• Exact Mass: 590.30
• IUPAC Name: 4-[[4-cyclohexyl-N-[1-(5-methoxynaphthalen-2-yl)ethylcarbamoyl]anilino]methyl]-N-(N-iminocarbamimidoyl)benzamide
• SMILES: [H]/N=C(\N=N\[H])NC(=O)c1ccc(CN(C(=O)NC(C)c2ccc3c(OC)cccc3c2)c2ccc(C3CCCCC3)cc2)cc1
• InChI: InChI=1S/C35H38N6O3/c1-23(28-17-20-31-29(21-28)9-6-10-32(31)44-2)38-35(43)41(30-18-15-26(16-19-30)25-7-4-3-5-8-25)22-24-11-13-27(14-12-24)33(42)39-34(36)40-37/h6,9-21,23,25,37H,3-5,7-8,22H2,1-2H3,(H,38,43)(H2,36,39,42)/b40-37+
• InChIKey: WUVVPVJCIWHCLA-UKRDSVFVSA-N
• XLogP: 8.07
• TPSA: 130.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.73
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyclohexyl-N-[1-(5-methoxynaphthalen-2-yl)ethylcarbamoyl]anilino]methyl]-N-(N-iminocarbamimidoyl)benzamide?

The IUPAC name of 4-[[4-cyclohexyl-N-[1-(5-methoxynaphthalen-2-yl)ethylcarbamoyl]anilino]methyl]-N-(N-iminocarbamimidoyl)benzamide (CID 153259048) is 4-[[4-cyclohexyl-N-[1-(5-methoxynaphthalen-2-yl)ethylcarbamoyl]anilino]methyl]-N-(N-iminocarbamimidoyl)benzamide.

What is the SMILES notation for 4-[[4-cyclohexyl-N-[1-(5-methoxynaphthalen-2-yl)ethylcarbamoyl]anilino]methyl]-N-(N-iminocarbamimidoyl)benzamide?

The canonical SMILES for 4-[[4-cyclohexyl-N-[1-(5-methoxynaphthalen-2-yl)ethylcarbamoyl]anilino]methyl]-N-(N-iminocarbamimidoyl)benzamide is [H]/N=C(\N=N\[H])NC(=O)c1ccc(CN(C(=O)NC(C)c2ccc3c(OC)cccc3c2)c2ccc(C3CCCCC3)cc2)cc1.

What is the InChIKey of 4-[[4-cyclohexyl-N-[1-(5-methoxynaphthalen-2-yl)ethylcarbamoyl]anilino]methyl]-N-(N-iminocarbamimidoyl)benzamide?

The InChIKey is WUVVPVJCIWHCLA-UKRDSVFVSA-N. The full InChI is InChI=1S/C35H38N6O3/c1-23(28-17-20-31-29(21-28)9-6-10-32(31)44-2)38-35(43)41(30-18-15-26(16-19-30)25-7-4-3-5-8-25)22-24-11-13-27(14-12-24)33(42)39-34(36)40-37/h6,9-21,23,25,37H,3-5,7-8,22H2,1-2H3,(H,38,43)(H2,36,39,42)/b40-37+.

What are the key properties of 4-[[4-cyclohexyl-N-[1-(5-methoxynaphthalen-2-yl)ethylcarbamoyl]anilino]methyl]-N-(N-iminocarbamimidoyl)benzamide?

4-[[4-cyclohexyl-N-[1-(5-methoxynaphthalen-2-yl)ethylcarbamoyl]anilino]methyl]-N-(N-iminocarbamimidoyl)benzamide has a molecular weight of 590.73 g/mol, XLogP of 8.07, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-cyclohexyl-N-[1-(5-methoxynaphthalen-2-yl)ethylcarbamoyl]anilino]methyl]-N-(N-iminocarbamimidoyl)benzamide is sourced from PubChem (CID 153259048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).