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

C20H24N2O5 — CID 2513895

IUPAC[2-(2,5-dimethylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
SMILESCc1ccc(C)c(NC(=O)COC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1
InChIInChI=1S/C20H24N2O5/c1-12-7-8-13(2)16(9-12)21-17(23)11-27-18(24)10-22-19(25)14-5-3-4-6-15(14)20(22)26/h7-9,14-15H,3-6,10-11H2,1-2H3,(H,21,23)/t14-,15-/m1/s1
InChIKeyZKDGSNOLRICWTG-HUUCEWRRSA-N
MW372.42 g/mol
LogP1.96
Rot. Bonds5

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

[2-(2,5-dimethylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate (PubChem CID 2513895) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
PubChem CID2513895
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name[2-(2,5-dimethylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
SMILESCc1ccc(C)c(NC(=O)COC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1
InChIInChI=1S/C20H24N2O5/c1-12-7-8-13(2)16(9-12)21-17(23)11-27-18(24)10-22-19(25)14-5-3-4-6-15(14)20(22)26/h7-9,14-15H,3-6,10-11H2,1-2H3,(H,21,23)/t14-,15-/m1/s1
InChIKeyZKDGSNOLRICWTG-HUUCEWRRSA-N
XLogP1.96
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

methyl 3-[[2-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate
CID 7906677
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 21175640
[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-(5-chloro-2-methylanilino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 2386377
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2500146
[2-(2-carbamoylanilino)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906885
[2-(4-acetamidoanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2514072
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7940037
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 46641505
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2423184
(2-anilino-2-oxoethyl) 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2124041
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 11945391

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate (CID 2513895) is [2-(2,5-dimethylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate is Cc1ccc(C)c(NC(=O)COC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The InChIKey is ZKDGSNOLRICWTG-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-12-7-8-13(2)16(9-12)21-17(23)11-27-18(24)10-22-19(25)14-5-3-4-6-15(14)20(22)26/h7-9,14-15H,3-6,10-11H2,1-2H3,(H,21,23)/t14-,15-/m1/s1.
What are the key properties of [2-(2,5-dimethylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate has a molecular weight of 372.42 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate is sourced from PubChem (CID 2513895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).