[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate

C23H24N2O6 — CID 2336998

IUPAC[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H24N2O6/c1-23(2,3)14-9-10-18(30-4)17(11-14)24-19(26)13-31-20(27)12-25-21(28)15-7-5-6-8-16(15)22(25)29/h5-11H,12-13H2,1-4H3,(H,24,26)
InChIKeyAERDTSNKHQPHBM-UHFFFAOYSA-N
MW424.45 g/mol
LogP2.77
Rot. Bonds6

About [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate

[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 2336998) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID2336998
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Name[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H24N2O6/c1-23(2,3)14-9-10-18(30-4)17(11-14)24-19(26)13-31-20(27)12-25-21(28)15-7-5-6-8-16(15)22(25)29/h5-11H,12-13H2,1-4H3,(H,24,26)
InChIKeyAERDTSNKHQPHBM-UHFFFAOYSA-N
XLogP2.77
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554664
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554604
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2126349
N-(5-tert-butyl-2-methoxyphenyl)-2-methoxyacetamide
CID 24657024
2-(1,3-dioxoisoindol-2-yl)-N-(5-fluoro-2-methoxyphenyl)acetamide
CID 110776571
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 23967060
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-chlorobenzoate
CID 3394111
[2-(3-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554588
[2-[(2-methoxybenzoyl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7951282
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554687
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2335761
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554656

Frequently Asked Questions

What is the IUPAC name of [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate (CID 2336998) is [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate is COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is AERDTSNKHQPHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-23(2,3)14-9-10-18(30-4)17(11-14)24-19(26)13-31-20(27)12-25-21(28)15-7-5-6-8-16(15)22(25)29/h5-11H,12-13H2,1-4H3,(H,24,26).
What are the key properties of [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 424.45 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 2336998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).