[1-(4-ethylanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate

C22H23N3O5 — CID 46819327

IUPAC[1-(4-ethylanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
SMILESCCc1ccc(NC(=O)C(C)OC(=O)c2ccc(CN3C(=O)CNC3=O)cc2)cc1
InChIInChI=1S/C22H23N3O5/c1-3-15-6-10-18(11-7-15)24-20(27)14(2)30-21(28)17-8-4-16(5-9-17)13-25-19(26)12-23-22(25)29/h4-11,14H,3,12-13H2,1-2H3,(H,23,29)(H,24,27)
InChIKeyITILUDYOLKUMDB-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.48
Rot. Bonds7

About [1-(4-ethylanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate

[1-(4-ethylanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate (PubChem CID 46819327) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is [1-(4-ethylanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[1-(4-ethylanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
PubChem CID46819327
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name[1-(4-ethylanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
SMILESCCc1ccc(NC(=O)C(C)OC(=O)c2ccc(CN3C(=O)CNC3=O)cc2)cc1
InChIInChI=1S/C22H23N3O5/c1-3-15-6-10-18(11-7-15)24-20(27)14(2)30-21(28)17-8-4-16(5-9-17)13-25-19(26)12-23-22(25)29/h4-11,14H,3,12-13H2,1-2H3,(H,23,29)(H,24,27)
InChIKeyITILUDYOLKUMDB-UHFFFAOYSA-N
XLogP2.48
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-(4-ethylanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7775657
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 43015464
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985418
[1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514558
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-ethylbenzoate
CID 7775654
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 7796753
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 7697782
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834702
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 7793879
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-(piperidin-1-ylmethyl)benzoate
CID 27110198
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 7949828
(2-methoxy-2-oxoethyl) 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 16585574

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethylanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The IUPAC name of [1-(4-ethylanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate (CID 46819327) is [1-(4-ethylanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate.
What is the SMILES notation for [1-(4-ethylanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The canonical SMILES for [1-(4-ethylanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate is CCc1ccc(NC(=O)C(C)OC(=O)c2ccc(CN3C(=O)CNC3=O)cc2)cc1.
What is the InChIKey of [1-(4-ethylanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The InChIKey is ITILUDYOLKUMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-3-15-6-10-18(11-7-15)24-20(27)14(2)30-21(28)17-8-4-16(5-9-17)13-25-19(26)12-23-22(25)29/h4-11,14H,3,12-13H2,1-2H3,(H,23,29)(H,24,27).
What are the key properties of [1-(4-ethylanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
[1-(4-ethylanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate has a molecular weight of 409.44 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethylanilino)-1-oxopropan-2-yl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 46819327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).