[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate

C26H28N2O6 — CID 42964044

IUPAC[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
SMILESCCOc1ccccc1NC(=O)C(OC(=O)CN1C(=O)C2CCCCC2C1=O)c1ccccc1
InChIInChI=1S/C26H28N2O6/c1-2-33-21-15-9-8-14-20(21)27-24(30)23(17-10-4-3-5-11-17)34-22(29)16-28-25(31)18-12-6-7-13-19(18)26(28)32/h3-5,8-11,14-15,18-19,23H,2,6-7,12-13,16H2,1H3,(H,27,30)
InChIKeyMASFIXRWJADSMQ-UHFFFAOYSA-N
MW464.52 g/mol
LogP3.48
Rot. Bonds8

About [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate

[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (PubChem CID 42964044) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
PubChem CID42964044
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Name[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
SMILESCCOc1ccccc1NC(=O)C(OC(=O)CN1C(=O)C2CCCCC2C1=O)c1ccccc1
InChIInChI=1S/C26H28N2O6/c1-2-33-21-15-9-8-14-20(21)27-24(30)23(17-10-4-3-5-11-17)34-22(29)16-28-25(31)18-12-6-7-13-19(18)26(28)32/h3-5,8-11,14-15,18-19,23H,2,6-7,12-13,16H2,1H3,(H,27,30)
InChIKeyMASFIXRWJADSMQ-UHFFFAOYSA-N
XLogP3.48
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate with MolForge

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Related Compounds

(2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-ethoxyphenyl)propanamide
CID 87040089
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 55449610
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 16525649
[(1R)-2-(cyclopentylamino)-2-oxo-1-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7435756
[(1R)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(4-chlorophenyl)acetate
CID 2092525
cycloheptyl-[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl]azanium
CID 8967736
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-ethoxyphenyl)acetamide
CID 7699408
2-(cyclohexylmethylamino)-N-(2-ethoxyphenyl)-2-phenylacetamide
CID 3873364
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11928582
[(1S)-2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
CID 2537822
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-ethoxypyridine-3-carboxylate
CID 4004793
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoate
CID 16507798

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The IUPAC name of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (CID 42964044) is [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.
What is the SMILES notation for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The canonical SMILES for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is CCOc1ccccc1NC(=O)C(OC(=O)CN1C(=O)C2CCCCC2C1=O)c1ccccc1.
What is the InChIKey of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The InChIKey is MASFIXRWJADSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-2-33-21-15-9-8-14-20(21)27-24(30)23(17-10-4-3-5-11-17)34-22(29)16-28-25(31)18-12-6-7-13-19(18)26(28)32/h3-5,8-11,14-15,18-19,23H,2,6-7,12-13,16H2,1H3,(H,27,30).
What are the key properties of [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
[2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate has a molecular weight of 464.52 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyanilino)-2-oxo-1-phenylethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is sourced from PubChem (CID 42964044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).