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

C21H25N3O6 — CID 46672278

IUPAC[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
SMILESCCNC(=O)c1cccc(NC(=O)COC(=O)CN2C(=O)C3CCCCC3C2=O)c1
InChIInChI=1S/C21H25N3O6/c1-2-22-19(27)13-6-5-7-14(10-13)23-17(25)12-30-18(26)11-24-20(28)15-8-3-4-9-16(15)21(24)29/h5-7,10,15-16H,2-4,8-9,11-12H2,1H3,(H,22,27)(H,23,25)
InChIKeyPKONREFOWUXMGA-UHFFFAOYSA-N
MW415.45 g/mol
LogP1.09
Rot. Bonds7

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

[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (PubChem CID 46672278) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
PubChem CID46672278
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC Name[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
SMILESCCNC(=O)c1cccc(NC(=O)COC(=O)CN2C(=O)C3CCCCC3C2=O)c1
InChIInChI=1S/C21H25N3O6/c1-2-22-19(27)13-6-5-7-14(10-13)23-17(25)12-30-18(26)11-24-20(28)15-8-3-4-9-16(15)21(24)29/h5-7,10,15-16H,2-4,8-9,11-12H2,1H3,(H,22,27)(H,23,25)
InChIKeyPKONREFOWUXMGA-UHFFFAOYSA-N
XLogP1.09
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-cyclopentylacetate
CID 9202924
[2-(3-iodoanilino)-2-oxoethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2469091
(2-anilino-2-oxoethyl) 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2124041
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7940020
[2-(4-acetamidoanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2514072
[2-(4-acetylanilino)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2513990
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21175115
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906836
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2513782
[2-(3-acetylanilino)-2-oxoethyl] 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 124645736
[2-(3,5-dichloroanilino)-2-oxoethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2382642
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906666

Frequently Asked Questions

What is the IUPAC name of [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The IUPAC name of [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate (CID 46672278) is [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate.
What is the SMILES notation for [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The canonical SMILES for [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is CCNC(=O)c1cccc(NC(=O)COC(=O)CN2C(=O)C3CCCCC3C2=O)c1.
What is the InChIKey of [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
The InChIKey is PKONREFOWUXMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-2-22-19(27)13-6-5-7-14(10-13)23-17(25)12-30-18(26)11-24-20(28)15-8-3-4-9-16(15)21(24)29/h5-7,10,15-16H,2-4,8-9,11-12H2,1H3,(H,22,27)(H,23,25).
What are the key properties of [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate?
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate has a molecular weight of 415.45 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate is sourced from PubChem (CID 46672278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).