[2-(4-tert-butylanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate

C26H30N2O5 — CID 2425007

IUPAC[2-(4-tert-butylanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(C(C)(C)C)cc3)cc2C1=O
InChIInChI=1S/C26H30N2O5/c1-16(2)12-13-28-23(30)20-11-6-17(14-21(20)24(28)31)25(32)33-15-22(29)27-19-9-7-18(8-10-19)26(3,4)5/h6-11,14,16H,12-13,15H2,1-5H3,(H,27,29)
InChIKeyVSXIQJJGRCLAAL-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.42
Rot. Bonds7

About [2-(4-tert-butylanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate

[2-(4-tert-butylanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2425007) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is [2-(4-tert-butylanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-tert-butylanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID2425007
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name[2-(4-tert-butylanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(C(C)(C)C)cc3)cc2C1=O
InChIInChI=1S/C26H30N2O5/c1-16(2)12-13-28-23(30)20-11-6-17(14-21(20)24(28)31)25(32)33-15-22(29)27-19-9-7-18(8-10-19)26(3,4)5/h6-11,14,16H,12-13,15H2,1-5H3,(H,27,29)
InChIKeyVSXIQJJGRCLAAL-UHFFFAOYSA-N
XLogP4.42
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.42
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-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590307
[2-(2-fluoroanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 7187654
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 7187624
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55378773
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 4843728
[2-(4-methylanilino)-2-oxoethyl] 2-[(2R)-1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 7905146
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590344
[2-[2-cyanopropan-2-yl(methyl)amino]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 8885818
[2-(4-acetamidoanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31280759
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 5024243
[2-(4-tert-butylanilino)-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2380704
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 46793259

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate (CID 2425007) is [2-(4-tert-butylanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(4-tert-butylanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(4-tert-butylanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate is CC(C)CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(C(C)(C)C)cc3)cc2C1=O.
What is the InChIKey of [2-(4-tert-butylanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is VSXIQJJGRCLAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-16(2)12-13-28-23(30)20-11-6-17(14-21(20)24(28)31)25(32)33-15-22(29)27-19-9-7-18(8-10-19)26(3,4)5/h6-11,14,16H,12-13,15H2,1-5H3,(H,27,29).
What are the key properties of [2-(4-tert-butylanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate?
[2-(4-tert-butylanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylanilino)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2425007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).