[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate

C24H26N2O5 — CID 3337021

IUPAC[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
SMILESCCC(C)N1C(=O)c2ccc(C(=O)OC(C)C(=O)Nc3ccc(C)cc3C)cc2C1=O
InChIInChI=1S/C24H26N2O5/c1-6-15(4)26-22(28)18-9-8-17(12-19(18)23(26)29)24(30)31-16(5)21(27)25-20-10-7-13(2)11-14(20)3/h7-12,15-16H,6H2,1-5H3,(H,25,27)
InChIKeyNXWSSGUQXZPNRT-UHFFFAOYSA-N
MW422.48 g/mol
LogP3.88
Rot. Bonds6

About [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate

[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 3337021) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
PubChem CID3337021
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
SMILESCCC(C)N1C(=O)c2ccc(C(=O)OC(C)C(=O)Nc3ccc(C)cc3C)cc2C1=O
InChIInChI=1S/C24H26N2O5/c1-6-15(4)26-22(28)18-9-8-17(12-19(18)23(26)29)24(30)31-16(5)21(27)25-20-10-7-13(2)11-14(20)3/h7-12,15-16H,6H2,1-5H3,(H,25,27)
InChIKeyNXWSSGUQXZPNRT-UHFFFAOYSA-N
XLogP3.88
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-(2,3-dimethylanilino)-1-oxopropan-2-yl] 2-[(2R)-butan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 7709302
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 46622263
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8737167
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 5163376
[2-(2-methylanilino)-2-oxoethyl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 5085362
[1-(2,6-diethylanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4051271
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 35267874
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4055441
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 55419760
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-propan-2-ylisoindole-5-carboxylate
CID 5095583
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-sulfamoylbenzoate
CID 46623738
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-3-methylsulfonylbenzoate
CID 55424032

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate (CID 3337021) is [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate is CCC(C)N1C(=O)c2ccc(C(=O)OC(C)C(=O)Nc3ccc(C)cc3C)cc2C1=O.
What is the InChIKey of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is NXWSSGUQXZPNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-6-15(4)26-22(28)18-9-8-17(12-19(18)23(26)29)24(30)31-16(5)21(27)25-20-10-7-13(2)11-14(20)3/h7-12,15-16H,6H2,1-5H3,(H,25,27).
What are the key properties of [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate?
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 422.48 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 3337021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).