4-butyl-N-[1-[[1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide

C28H36ClN3O4 — CID 75020752

About 4-butyl-N-[1-[[1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide

4-butyl-N-[1-[[1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 75020752) has the molecular formula C28H36ClN3O4 and a molecular weight of 514.07 g/mol. Its IUPAC name is 4-butyl-N-[1-[[1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-butyl-N-[1-[[1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
• PubChem CID: 75020752
• Molecular Formula: C28H36ClN3O4
• Molecular Weight: 514.07 g/mol
• Exact Mass: 513.24
• IUPAC Name: 4-butyl-N-[1-[[1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
• SMILES: CCCCc1ccc(C(=O)NC(C(=O)NC(Cc2ccc(Cl)cc2)C(=O)C(=O)NCC)C(C)C)cc1
• InChI: InChI=1S/C28H36ClN3O4/c1-5-7-8-19-9-13-21(14-10-19)26(34)32-24(18(3)4)27(35)31-23(25(33)28(36)30-6-2)17-20-11-15-22(29)16-12-20/h9-16,18,23-24H,5-8,17H2,1-4H3,(H,30,36)(H,31,35)(H,32,34)
• InChIKey: IIGNEUVSIFFYBK-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 104.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.07
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[1-[[1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?

The IUPAC name of 4-butyl-N-[1-[[1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 75020752) is 4-butyl-N-[1-[[1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 4-butyl-N-[1-[[1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 4-butyl-N-[1-[[1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide is CCCCc1ccc(C(=O)NC(C(=O)NC(Cc2ccc(Cl)cc2)C(=O)C(=O)NCC)C(C)C)cc1.

What is the InChIKey of 4-butyl-N-[1-[[1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?

The InChIKey is IIGNEUVSIFFYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN3O4/c1-5-7-8-19-9-13-21(14-10-19)26(34)32-24(18(3)4)27(35)31-23(25(33)28(36)30-6-2)17-20-11-15-22(29)16-12-20/h9-16,18,23-24H,5-8,17H2,1-4H3,(H,30,36)(H,31,35)(H,32,34).

What are the key properties of 4-butyl-N-[1-[[1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?

4-butyl-N-[1-[[1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 514.07 g/mol, XLogP of 3.87, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-N-[1-[[1-(4-chlorophenyl)-4-(ethylamino)-3,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 75020752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).