[2-(N-ethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate

C20H24N2O5 — CID 46792320

IUPAC[2-(N-ethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
SMILESCCN(C(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O)c1ccccc1
InChIInChI=1S/C20H24N2O5/c1-2-21(14-8-4-3-5-9-14)17(23)13-27-18(24)12-22-19(25)15-10-6-7-11-16(15)20(22)26/h3-5,8-9,15-16H,2,6-7,10-13H2,1H3
InChIKeyAXTPNSGGHPSJPV-UHFFFAOYSA-N
MW372.42 g/mol
LogP1.76
Rot. Bonds6

About [2-(N-ethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate

[2-(N-ethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (PubChem CID 46792320) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is [2-(N-ethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-(N-ethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
PubChem CID46792320
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name[2-(N-ethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
SMILESCCN(C(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O)c1ccccc1
InChIInChI=1S/C20H24N2O5/c1-2-21(14-8-4-3-5-9-14)17(23)13-27-18(24)12-22-19(25)15-10-6-7-11-16(15)20(22)26/h3-5,8-9,15-16H,2,6-7,10-13H2,1H3
InChIKeyAXTPNSGGHPSJPV-UHFFFAOYSA-N
XLogP1.76
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(N-ethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(N-ethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The IUPAC name of [2-(N-ethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (CID 46792320) is [2-(N-ethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.
What is the SMILES notation for [2-(N-ethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The canonical SMILES for [2-(N-ethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is CCN(C(=O)COC(=O)CN1C(=O)C2CCCCC2C1=O)c1ccccc1.
What is the InChIKey of [2-(N-ethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The InChIKey is AXTPNSGGHPSJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-2-21(14-8-4-3-5-9-14)17(23)13-27-18(24)12-22-19(25)15-10-6-7-11-16(15)20(22)26/h3-5,8-9,15-16H,2,6-7,10-13H2,1H3.
What are the key properties of [2-(N-ethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
[2-(N-ethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate has a molecular weight of 372.42 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-ethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is sourced from PubChem (CID 46792320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).