[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate

C17H19ClFN3O5 — CID 2487103

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
SMILESCCC1(CC)NC(=O)N(CC(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C17H19ClFN3O5/c1-3-17(4-2)15(25)22(16(26)21-17)8-14(24)27-9-13(23)20-10-5-6-12(19)11(18)7-10/h5-7H,3-4,8-9H2,1-2H3,(H,20,23)(H,21,26)
InChIKeyBHXDTSQZIGSKAG-UHFFFAOYSA-N
MW399.81 g/mol
LogP2.07
Rot. Bonds7

About [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate (PubChem CID 2487103) has the molecular formula C17H19ClFN3O5 and a molecular weight of 399.81 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
PubChem CID2487103
Molecular FormulaC17H19ClFN3O5
Molecular Weight399.81 g/mol
Exact Mass399.10
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
SMILESCCC1(CC)NC(=O)N(CC(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)C1=O
InChIInChI=1S/C17H19ClFN3O5/c1-3-17(4-2)15(25)22(16(26)21-17)8-14(24)27-9-13(23)20-10-5-6-12(19)11(18)7-10/h5-7H,3-4,8-9H2,1-2H3,(H,20,23)(H,21,26)
InChIKeyBHXDTSQZIGSKAG-UHFFFAOYSA-N
XLogP2.07
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.81
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-Chloroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 3576709
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 24981964
[2-(2,5-Difluoroanilino)-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 8898613
5-[3-[(3S)-4-(3-chloro-5-fluorophenyl)-3-methylpiperazin-1-yl]-2-methoxy-3-oxopropyl]-5-methylimidazolidine-2,4-dione
CID 121438007
5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-2-methoxy-3-oxopropyl]-5-methylimidazolidine-2,4-dione
CID 121448684
[2-(2-Methylanilino)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 2398631
[2-Oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 2568551
[2-[[2-(2-Chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 16263590
[1-(3-Chloroanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 24687327
[2-[2-Chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 24980833
[2-(3-Fluoroanilino)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 2403639
[2-Oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 2568750

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate (CID 2487103) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate is CCC1(CC)NC(=O)N(CC(=O)OCC(=O)Nc2ccc(F)c(Cl)c2)C1=O.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The InChIKey is BHXDTSQZIGSKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O5/c1-3-17(4-2)15(25)22(16(26)21-17)8-14(24)27-9-13(23)20-10-5-6-12(19)11(18)7-10/h5-7H,3-4,8-9H2,1-2H3,(H,20,23)(H,21,26).
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate has a molecular weight of 399.81 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate is sourced from PubChem (CID 2487103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).