[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate

C18H21ClFN3O5 — CID 55311224

About [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate

[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate (PubChem CID 55311224) has the molecular formula C18H21ClFN3O5 and a molecular weight of 413.83 g/mol. Its IUPAC name is [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate.

Molecular Properties

• Compound Name: [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate
• PubChem CID: 55311224
• Molecular Formula: C18H21ClFN3O5
• Molecular Weight: 413.83 g/mol
• Exact Mass: 413.12
• IUPAC Name: [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate
• SMILES: CCC1(C)NC(=O)N(CC(=O)OCC(=O)N(C)Cc2c(F)cccc2Cl)C1=O
• InChI: InChI=1S/C18H21ClFN3O5/c1-4-18(2)16(26)23(17(27)21-18)9-15(25)28-10-14(24)22(3)8-11-12(19)6-5-7-13(11)20/h5-7H,4,8-10H2,1-3H3,(H,21,27)
• InChIKey: WIUXFWRNSCAFLO-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.83
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate?

The IUPAC name of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate (CID 55311224) is [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate.

What is the SMILES notation for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate?

The canonical SMILES for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate is CCC1(C)NC(=O)N(CC(=O)OCC(=O)N(C)Cc2c(F)cccc2Cl)C1=O.

What is the InChIKey of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate?

The InChIKey is WIUXFWRNSCAFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3O5/c1-4-18(2)16(26)23(17(27)21-18)9-15(25)28-10-14(24)22(3)8-11-12(19)6-5-7-13(11)20/h5-7H,4,8-10H2,1-3H3,(H,21,27).

What are the key properties of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate?

[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate has a molecular weight of 413.83 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate is sourced from PubChem (CID 55311224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).