[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate

C22H24N2O7 — CID 42976139

IUPAC[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
SMILESCCOC(=O)CN(C(=O)COC(=O)CN1C(=O)C2CC=CCC2C1=O)c1ccccc1
InChIInChI=1S/C22H24N2O7/c1-2-30-19(26)12-23(15-8-4-3-5-9-15)18(25)14-31-20(27)13-24-21(28)16-10-6-7-11-17(16)22(24)29/h3-9,16-17H,2,10-14H2,1H3
InChIKeyHLYBEEWVUNJOOO-UHFFFAOYSA-N
MW428.44 g/mol
LogP1.08
Rot. Bonds8

About [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate

[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate (PubChem CID 42976139) has the molecular formula C22H24N2O7 and a molecular weight of 428.44 g/mol. Its IUPAC name is [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
PubChem CID42976139
Molecular FormulaC22H24N2O7
Molecular Weight428.44 g/mol
Exact Mass428.16
IUPAC Name[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
SMILESCCOC(=O)CN(C(=O)COC(=O)CN1C(=O)C2CC=CCC2C1=O)c1ccccc1
InChIInChI=1S/C22H24N2O7/c1-2-30-19(26)12-23(15-8-4-3-5-9-15)18(25)14-31-20(27)13-24-21(28)16-10-6-7-11-17(16)22(24)29/h3-9,16-17H,2,10-14H2,1H3
InChIKeyHLYBEEWVUNJOOO-UHFFFAOYSA-N
XLogP1.08
TPSA110.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(N-ethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 46792320
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-cyclohexylacetate
CID 55324833
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-nitrocyclopropane-1-carboxylate
CID 55999838
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methyl-N-phenylacetamide
CID 7952272
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11928577
[1-(N-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 46794422
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 7836225
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 55316893
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 55327946
2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 7118477
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
CID 167782250
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-[(2-phenoxyacetyl)amino]acetate
CID 42976059

Frequently Asked Questions

What is the IUPAC name of [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The IUPAC name of [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate (CID 42976139) is [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate.
What is the SMILES notation for [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The canonical SMILES for [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate is CCOC(=O)CN(C(=O)COC(=O)CN1C(=O)C2CC=CCC2C1=O)c1ccccc1.
What is the InChIKey of [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The InChIKey is HLYBEEWVUNJOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7/c1-2-30-19(26)12-23(15-8-4-3-5-9-15)18(25)14-31-20(27)13-24-21(28)16-10-6-7-11-17(16)22(24)29/h3-9,16-17H,2,10-14H2,1H3.
What are the key properties of [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate has a molecular weight of 428.44 g/mol, XLogP of 1.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate is sourced from PubChem (CID 42976139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).