[2-(2,5-dimethylanilino)-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate

C23H24N2O5 — CID 7624685

IUPAC[2-(2,5-dimethylanilino)-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3cc(C)ccc3C)cc2C1=O
InChIInChI=1S/C23H24N2O5/c1-4-5-10-25-21(27)17-9-8-16(12-18(17)22(25)28)23(29)30-13-20(26)24-19-11-14(2)6-7-15(19)3/h6-9,11-12H,4-5,10,13H2,1-3H3,(H,24,26)
InChIKeyJNBMHXKOIBLPSG-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.50
Rot. Bonds7

About [2-(2,5-dimethylanilino)-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate

[2-(2,5-dimethylanilino)-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 7624685) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID7624685
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name[2-(2,5-dimethylanilino)-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3cc(C)ccc3C)cc2C1=O
InChIInChI=1S/C23H24N2O5/c1-4-5-10-25-21(27)17-9-8-16(12-18(17)22(25)28)23(29)30-13-20(26)24-19-11-14(2)6-7-15(19)3/h6-9,11-12H,4-5,10,13H2,1-3H3,(H,24,26)
InChIKeyJNBMHXKOIBLPSG-UHFFFAOYSA-N
XLogP3.50
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 8914540
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 18085341
N-(5-amino-2-methylphenyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 120568324
2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)-N-(2,5-dimethylphenyl)acetamide
CID 4666685
[2-(4-methylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1179094
(1,3-dioxoisoindol-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 3564306
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 42970777
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 2648892
2-butyl-N-(2-methyl-5-methylsulfanylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 75444661
[2-(2-acetylanilino)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 41178780
N-(2,5-dimethylphenyl)-6-(1,3-dioxoisoindol-2-yl)hexanamide
CID 3354455
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4857890

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate (CID 7624685) is [2-(2,5-dimethylanilino)-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate is CCCCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3cc(C)ccc3C)cc2C1=O.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is JNBMHXKOIBLPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-4-5-10-25-21(27)17-9-8-16(12-18(17)22(25)28)23(29)30-13-20(26)24-19-11-14(2)6-7-15(19)3/h6-9,11-12H,4-5,10,13H2,1-3H3,(H,24,26).
What are the key properties of [2-(2,5-dimethylanilino)-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate?
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 408.45 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxoethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 7624685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).