3-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-4-methyl-N-(2-methylphenyl)benzamide

C25H26ClN3O3 — CID 1407830

About 3-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-4-methyl-N-(2-methylphenyl)benzamide

3-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-4-methyl-N-(2-methylphenyl)benzamide (PubChem CID 1407830) has the molecular formula C25H26ClN3O3 and a molecular weight of 451.95 g/mol. Its IUPAC name is 3-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-4-methyl-N-(2-methylphenyl)benzamide.

Molecular Properties

• Compound Name: 3-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-4-methyl-N-(2-methylphenyl)benzamide
• PubChem CID: 1407830
• Molecular Formula: C25H26ClN3O3
• Molecular Weight: 451.95 g/mol
• Exact Mass: 451.17
• IUPAC Name: 3-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-4-methyl-N-(2-methylphenyl)benzamide
• SMILES: Cc1ccccc1NC(=O)c1ccc(C)c(NC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)c1
• InChI: InChI=1S/C25H26ClN3O3/c1-15-8-6-7-11-19(15)28-23(30)17-13-12-16(2)20(14-17)27-22-21(26)24(31)29(25(22)32)18-9-4-3-5-10-18/h6-8,11-14,18,27H,3-5,9-10H2,1-2H3,(H,28,30)
• InChIKey: GTGVILCWPNLPEU-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.95
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-4-methyl-N-(2-methylphenyl)benzamide?

The IUPAC name of 3-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-4-methyl-N-(2-methylphenyl)benzamide (CID 1407830) is 3-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-4-methyl-N-(2-methylphenyl)benzamide.

What is the SMILES notation for 3-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-4-methyl-N-(2-methylphenyl)benzamide?

The canonical SMILES for 3-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-4-methyl-N-(2-methylphenyl)benzamide is Cc1ccccc1NC(=O)c1ccc(C)c(NC2=C(Cl)C(=O)N(C3CCCCC3)C2=O)c1.

What is the InChIKey of 3-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-4-methyl-N-(2-methylphenyl)benzamide?

The InChIKey is GTGVILCWPNLPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3/c1-15-8-6-7-11-19(15)28-23(30)17-13-12-16(2)20(14-17)27-22-21(26)24(31)29(25(22)32)18-9-4-3-5-10-18/h6-8,11-14,18,27H,3-5,9-10H2,1-2H3,(H,28,30).

What are the key properties of 3-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-4-methyl-N-(2-methylphenyl)benzamide?

3-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-4-methyl-N-(2-methylphenyl)benzamide has a molecular weight of 451.95 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chloro-1-cyclohexyl-2,5-dioxopyrrol-3-yl)amino]-4-methyl-N-(2-methylphenyl)benzamide is sourced from PubChem (CID 1407830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).