[2-(4-chloroanilino)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate

C16H18ClN3O5 — CID 8656733

IUPAC[2-(4-chloroanilino)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
SMILESCC1(C)NC(=O)N(CCC(=O)OCC(=O)Nc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C16H18ClN3O5/c1-16(2)14(23)20(15(24)19-16)8-7-13(22)25-9-12(21)18-11-5-3-10(17)4-6-11/h3-6H,7-9H2,1-2H3,(H,18,21)(H,19,24)
InChIKeyILPJRXRKHCIVHQ-UHFFFAOYSA-N
MW367.79 g/mol
LogP1.54
Rot. Bonds6

About [2-(4-chloroanilino)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate

[2-(4-chloroanilino)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate (PubChem CID 8656733) has the molecular formula C16H18ClN3O5 and a molecular weight of 367.79 g/mol. Its IUPAC name is [2-(4-chloroanilino)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate.

Molecular Properties

Compound Name[2-(4-chloroanilino)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
PubChem CID8656733
Molecular FormulaC16H18ClN3O5
Molecular Weight367.79 g/mol
Exact Mass367.09
IUPAC Name[2-(4-chloroanilino)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
SMILESCC1(C)NC(=O)N(CCC(=O)OCC(=O)Nc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C16H18ClN3O5/c1-16(2)14(23)20(15(24)19-16)8-7-13(22)25-9-12(21)18-11-5-3-10(17)4-6-11/h3-6H,7-9H2,1-2H3,(H,18,21)(H,19,24)
InChIKeyILPJRXRKHCIVHQ-UHFFFAOYSA-N
XLogP1.54
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.79
LogP ≤ 51.54
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-(4-chloroanilino)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703230
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8656704
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 46814950
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703181
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703268
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7993697
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8631154
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7209846
[2-(4-chloroanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635506
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8657693
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7209845
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8658042

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate?
The IUPAC name of [2-(4-chloroanilino)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate (CID 8656733) is [2-(4-chloroanilino)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate.
What is the SMILES notation for [2-(4-chloroanilino)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate?
The canonical SMILES for [2-(4-chloroanilino)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate is CC1(C)NC(=O)N(CCC(=O)OCC(=O)Nc2ccc(Cl)cc2)C1=O.
What is the InChIKey of [2-(4-chloroanilino)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate?
The InChIKey is ILPJRXRKHCIVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O5/c1-16(2)14(23)20(15(24)19-16)8-7-13(22)25-9-12(21)18-11-5-3-10(17)4-6-11/h3-6H,7-9H2,1-2H3,(H,18,21)(H,19,24).
What are the key properties of [2-(4-chloroanilino)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate?
[2-(4-chloroanilino)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate has a molecular weight of 367.79 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloroanilino)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate is sourced from PubChem (CID 8656733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).