[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate

C20H26ClN3O6 — CID 47094477

About [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate

[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate (PubChem CID 47094477) has the molecular formula C20H26ClN3O6 and a molecular weight of 439.90 g/mol. Its IUPAC name is [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate.

Molecular Properties

• Compound Name: [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
• PubChem CID: 47094477
• Molecular Formula: C20H26ClN3O6
• Molecular Weight: 439.90 g/mol
• Exact Mass: 439.15
• IUPAC Name: [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
• SMILES: CCC1(CC)NC(=O)N(CC(=O)OC(C)C(=O)Nc2cc(C)c(Cl)cc2OC)C1=O
• InChI: InChI=1S/C20H26ClN3O6/c1-6-20(7-2)18(27)24(19(28)23-20)10-16(25)30-12(4)17(26)22-14-8-11(3)13(21)9-15(14)29-5/h8-9,12H,6-7,10H2,1-5H3,(H,22,26)(H,23,28)
• InChIKey: JKAKOPYKULQSOI-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.90
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate?

The IUPAC name of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate (CID 47094477) is [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate.

What is the SMILES notation for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate?

The canonical SMILES for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate is CCC1(CC)NC(=O)N(CC(=O)OC(C)C(=O)Nc2cc(C)c(Cl)cc2OC)C1=O.

What is the InChIKey of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate?

The InChIKey is JKAKOPYKULQSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O6/c1-6-20(7-2)18(27)24(19(28)23-20)10-16(25)30-12(4)17(26)22-14-8-11(3)13(21)9-15(14)29-5/h8-9,12H,6-7,10H2,1-5H3,(H,22,26)(H,23,28).

What are the key properties of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate?

[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate has a molecular weight of 439.90 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate is sourced from PubChem (CID 47094477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).