[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate

C22H21N3O6 — CID 22109874

IUPAC[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H21N3O6/c1-13(20(28)24-16-9-7-15(8-10-16)23-14(2)26)31-19(27)11-12-25-21(29)17-5-3-4-6-18(17)22(25)30/h3-10,13H,11-12H2,1-2H3,(H,23,26)(H,24,28)
InChIKeyHPHPOPWSXUAJHT-UHFFFAOYSA-N
MW423.43 g/mol
LogP2.20
Rot. Bonds7

About [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 22109874) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID22109874
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H21N3O6/c1-13(20(28)24-16-9-7-15(8-10-16)23-14(2)26)31-19(27)11-12-25-21(29)17-5-3-4-6-18(17)22(25)30/h3-10,13H,11-12H2,1-2H3,(H,23,26)(H,24,28)
InChIKeyHPHPOPWSXUAJHT-UHFFFAOYSA-N
XLogP2.20
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate 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

[1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 22109916
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
CID 51492454
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoate
CID 9308337
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4249582
[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 42922369
[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816608
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenothiazin-10-ylpropanoate
CID 4845373
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363151
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 55497072
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
CID 55495589
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 11909813
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] propanoate
CID 7851109

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate (CID 22109874) is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate is CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)CCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is HPHPOPWSXUAJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-13(20(28)24-16-9-7-15(8-10-16)23-14(2)26)31-19(27)11-12-25-21(29)17-5-3-4-6-18(17)22(25)30/h3-10,13H,11-12H2,1-2H3,(H,23,26)(H,24,28).
What are the key properties of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate?
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 423.43 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 22109874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).