[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate

C17H20ClN3O6 — CID 7793917

IUPAC[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCC[C@]1(C)NC(=O)N(CC(=O)OCC(=O)Nc2ccc(OC)c(Cl)c2)C1=O
InChIInChI=1S/C17H20ClN3O6/c1-4-17(2)15(24)21(16(25)20-17)8-14(23)27-9-13(22)19-10-5-6-12(26-3)11(18)7-10/h5-7H,4,8-9H2,1-3H3,(H,19,22)(H,20,25)/t17-/m0/s1
InChIKeyASDLBBZWJNLMDM-KRWDZBQOSA-N
MW397.82 g/mol
LogP1.55
Rot. Bonds7

About [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate

[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate (PubChem CID 7793917) has the molecular formula C17H20ClN3O6 and a molecular weight of 397.82 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate.

Molecular Properties

Compound Name[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
PubChem CID7793917
Molecular FormulaC17H20ClN3O6
Molecular Weight397.82 g/mol
Exact Mass397.10
IUPAC Name[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCC[C@]1(C)NC(=O)N(CC(=O)OCC(=O)Nc2ccc(OC)c(Cl)c2)C1=O
InChIInChI=1S/C17H20ClN3O6/c1-4-17(2)15(24)21(16(25)20-17)8-14(23)27-9-13(22)19-10-5-6-12(26-3)11(18)7-10/h5-7H,4,8-9H2,1-3H3,(H,19,22)(H,20,25)/t17-/m0/s1
InChIKeyASDLBBZWJNLMDM-KRWDZBQOSA-N
XLogP1.55
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793638
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 9486373
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7691431
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793351
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7993697
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793359
ethyl 4-[[2-[2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]oxyacetyl]amino]benzoate
CID 7794040
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7794114
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793430
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7209846
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 8957842
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793907

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The IUPAC name of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate (CID 7793917) is [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate.
What is the SMILES notation for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The canonical SMILES for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate is CC[C@]1(C)NC(=O)N(CC(=O)OCC(=O)Nc2ccc(OC)c(Cl)c2)C1=O.
What is the InChIKey of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The InChIKey is ASDLBBZWJNLMDM-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H20ClN3O6/c1-4-17(2)15(24)21(16(25)20-17)8-14(23)27-9-13(22)19-10-5-6-12(26-3)11(18)7-10/h5-7H,4,8-9H2,1-3H3,(H,19,22)(H,20,25)/t17-/m0/s1.
What are the key properties of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate has a molecular weight of 397.82 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 7793917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).