N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-4-chloro-N-cyclohexyl-3-nitrobenzamide

C25H25ClN4O6 — CID 23832186

About N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-4-chloro-N-cyclohexyl-3-nitrobenzamide

N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-4-chloro-N-cyclohexyl-3-nitrobenzamide (PubChem CID 23832186) has the molecular formula C25H25ClN4O6 and a molecular weight of 512.95 g/mol. Its IUPAC name is N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-4-chloro-N-cyclohexyl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-4-chloro-N-cyclohexyl-3-nitrobenzamide
• PubChem CID: 23832186
• Molecular Formula: C25H25ClN4O6
• Molecular Weight: 512.95 g/mol
• Exact Mass: 512.15
• IUPAC Name: N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-4-chloro-N-cyclohexyl-3-nitrobenzamide
• SMILES: CC(=O)Nc1ccc(N2C(=O)CC(N(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)C3CCCCC3)C2=O)cc1
• InChI: InChI=1S/C25H25ClN4O6/c1-15(31)27-17-8-10-19(11-9-17)29-23(32)14-22(25(29)34)28(18-5-3-2-4-6-18)24(33)16-7-12-20(26)21(13-16)30(35)36/h7-13,18,22H,2-6,14H2,1H3,(H,27,31)
• InChIKey: BUMHAXKDIVJKCO-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.95
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-4-chloro-N-cyclohexyl-3-nitrobenzamide?

The IUPAC name of N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-4-chloro-N-cyclohexyl-3-nitrobenzamide (CID 23832186) is N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-4-chloro-N-cyclohexyl-3-nitrobenzamide.

What is the SMILES notation for N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-4-chloro-N-cyclohexyl-3-nitrobenzamide?

The canonical SMILES for N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-4-chloro-N-cyclohexyl-3-nitrobenzamide is CC(=O)Nc1ccc(N2C(=O)CC(N(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)C3CCCCC3)C2=O)cc1.

What is the InChIKey of N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-4-chloro-N-cyclohexyl-3-nitrobenzamide?

The InChIKey is BUMHAXKDIVJKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O6/c1-15(31)27-17-8-10-19(11-9-17)29-23(32)14-22(25(29)34)28(18-5-3-2-4-6-18)24(33)16-7-12-20(26)21(13-16)30(35)36/h7-13,18,22H,2-6,14H2,1H3,(H,27,31).

What are the key properties of N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-4-chloro-N-cyclohexyl-3-nitrobenzamide?

N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-4-chloro-N-cyclohexyl-3-nitrobenzamide has a molecular weight of 512.95 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]-4-chloro-N-cyclohexyl-3-nitrobenzamide is sourced from PubChem (CID 23832186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).