[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate

C18H21N3O6 — CID 5038440

IUPAC[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
SMILESCC(=O)c1cccc(NC(=O)C(C)OC(=O)CN2C(=O)NC(C)(C)C2=O)c1
InChIInChI=1S/C18H21N3O6/c1-10(22)12-6-5-7-13(8-12)19-15(24)11(2)27-14(23)9-21-16(25)18(3,4)20-17(21)26/h5-8,11H,9H2,1-4H3,(H,19,24)(H,20,26)
InChIKeyLFXCWTKZKXMPJQ-UHFFFAOYSA-N
MW375.38 g/mol
LogP1.09
Rot. Bonds6

About [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate

[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate (PubChem CID 5038440) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate.

Molecular Properties

Compound Name[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
PubChem CID5038440
Molecular FormulaC18H21N3O6
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Name[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
SMILESCC(=O)c1cccc(NC(=O)C(C)OC(=O)CN2C(=O)NC(C)(C)C2=O)c1
InChIInChI=1S/C18H21N3O6/c1-10(22)12-6-5-7-13(8-12)19-15(24)11(2)27-14(23)9-21-16(25)18(3,4)20-17(21)26/h5-8,11H,9H2,1-4H3,(H,19,24)(H,20,26)
InChIKeyLFXCWTKZKXMPJQ-UHFFFAOYSA-N
XLogP1.09
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.09
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

[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-[(4R)-4-butyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 9486544
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7209779
N-(3-acetylphenyl)-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 2547789
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7821390
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 46786760
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793552
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793526
[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 24687824
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8657857
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7898127
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793615
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7847996

Frequently Asked Questions

What is the IUPAC name of [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The IUPAC name of [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate (CID 5038440) is [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate.
What is the SMILES notation for [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The canonical SMILES for [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate is CC(=O)c1cccc(NC(=O)C(C)OC(=O)CN2C(=O)NC(C)(C)C2=O)c1.
What is the InChIKey of [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate?
The InChIKey is LFXCWTKZKXMPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6/c1-10(22)12-6-5-7-13(8-12)19-15(24)11(2)27-14(23)9-21-16(25)18(3,4)20-17(21)26/h5-8,11H,9H2,1-4H3,(H,19,24)(H,20,26).
What are the key properties of [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate?
[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate has a molecular weight of 375.38 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate is sourced from PubChem (CID 5038440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).