[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate

C21H27N3O6 — CID 8703374

IUPAC[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
SMILESCC(C)C(=O)Nc1ccc(C(=O)COC(=O)CCCN2C(=O)NC(C)(C)C2=O)cc1
InChIInChI=1S/C21H27N3O6/c1-13(2)18(27)22-15-9-7-14(8-10-15)16(25)12-30-17(26)6-5-11-24-19(28)21(3,4)23-20(24)29/h7-10,13H,5-6,11-12H2,1-4H3,(H,22,27)(H,23,29)
InChIKeyYUWHTUMOMWZYFF-UHFFFAOYSA-N
MW417.46 g/mol
LogP2.12
Rot. Bonds9

About [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate

[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate (PubChem CID 8703374) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate.

Molecular Properties

Compound Name[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
PubChem CID8703374
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC Name[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
SMILESCC(C)C(=O)Nc1ccc(C(=O)COC(=O)CCCN2C(=O)NC(C)(C)C2=O)cc1
InChIInChI=1S/C21H27N3O6/c1-13(2)18(27)22-15-9-7-14(8-10-15)16(25)12-30-17(26)6-5-11-24-19(28)21(3,4)23-20(24)29/h7-10,13H,5-6,11-12H2,1-4H3,(H,22,27)(H,23,29)
InChIKeyYUWHTUMOMWZYFF-UHFFFAOYSA-N
XLogP2.12
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.12
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-(4-ethoxyphenyl)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703358
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703323
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703286
[2-(4-chloroanilino)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703230
[2-(3-fluorophenyl)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8677358
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703181
[2-(4-acetylanilino)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671664
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703265
[2-(4-chloroanilino)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8656733
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671766
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703268
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671623

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate?
The IUPAC name of [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate (CID 8703374) is [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate.
What is the SMILES notation for [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate?
The canonical SMILES for [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate is CC(C)C(=O)Nc1ccc(C(=O)COC(=O)CCCN2C(=O)NC(C)(C)C2=O)cc1.
What is the InChIKey of [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate?
The InChIKey is YUWHTUMOMWZYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6/c1-13(2)18(27)22-15-9-7-14(8-10-15)16(25)12-30-17(26)6-5-11-24-19(28)21(3,4)23-20(24)29/h7-10,13H,5-6,11-12H2,1-4H3,(H,22,27)(H,23,29).
What are the key properties of [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate?
[2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate has a molecular weight of 417.46 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-methylpropanoylamino)phenyl]-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate is sourced from PubChem (CID 8703374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).