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

C20H27N3O7 — CID 7793638

IUPAC[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCCOc1ccc(NC(=O)COC(=O)CN2C(=O)N[C@@](C)(CC)C2=O)cc1OCC
InChIInChI=1S/C20H27N3O7/c1-5-20(4)18(26)23(19(27)22-20)11-17(25)30-12-16(24)21-13-8-9-14(28-6-2)15(10-13)29-7-3/h8-10H,5-7,11-12H2,1-4H3,(H,21,24)(H,22,27)/t20-/m0/s1
InChIKeyJMOAWRATEJSZHK-FQEVSTJZSA-N
MW421.45 g/mol
LogP1.69
Rot. Bonds10

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

[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate (PubChem CID 7793638) has the molecular formula C20H27N3O7 and a molecular weight of 421.45 g/mol. Its IUPAC name is [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate.

Molecular Properties

Compound Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
PubChem CID7793638
Molecular FormulaC20H27N3O7
Molecular Weight421.45 g/mol
Exact Mass421.18
IUPAC Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCCOc1ccc(NC(=O)COC(=O)CN2C(=O)N[C@@](C)(CC)C2=O)cc1OCC
InChIInChI=1S/C20H27N3O7/c1-5-20(4)18(26)23(19(27)22-20)11-17(25)30-12-16(24)21-13-8-9-14(28-6-2)15(10-13)29-7-3/h8-10H,5-7,11-12H2,1-4H3,(H,21,24)(H,22,27)/t20-/m0/s1
InChIKeyJMOAWRATEJSZHK-FQEVSTJZSA-N
XLogP1.69
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793917
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793913
ethyl 4-[[2-[2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]oxyacetyl]amino]benzoate
CID 7794040
[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-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793359
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793351
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793907
[2-oxo-2-(phenylcarbamoylamino)ethyl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 8957701
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 55311167
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7794003
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7209846

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate (CID 7793638) is [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate.
What is the SMILES notation for [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The canonical SMILES for [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate is CCOc1ccc(NC(=O)COC(=O)CN2C(=O)N[C@@](C)(CC)C2=O)cc1OCC.
What is the InChIKey of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The InChIKey is JMOAWRATEJSZHK-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H27N3O7/c1-5-20(4)18(26)23(19(27)22-20)11-17(25)30-12-16(24)21-13-8-9-14(28-6-2)15(10-13)29-7-3/h8-10H,5-7,11-12H2,1-4H3,(H,21,24)(H,22,27)/t20-/m0/s1.
What are the key properties of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate has a molecular weight of 421.45 g/mol, XLogP of 1.69, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 7793638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).