[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate

C23H28N2O5 — CID 24816548

IUPAC[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
SMILESCc1cccc(C(C)C)c1NC(=O)COC(=O)CCN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C23H28N2O5/c1-14(2)16-10-6-7-15(3)21(16)24-19(26)13-30-20(27)11-12-25-22(28)17-8-4-5-9-18(17)23(25)29/h4-7,10,14,17-18H,8-9,11-13H2,1-3H3,(H,24,26)
InChIKeyKISGODZINSOGRD-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.94
Rot. Bonds7

About [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate

[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate (PubChem CID 24816548) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
PubChem CID24816548
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
SMILESCc1cccc(C(C)C)c1NC(=O)COC(=O)CCN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C23H28N2O5/c1-14(2)16-10-6-7-15(3)21(16)24-19(26)13-30-20(27)11-12-25-22(28)17-8-4-5-9-18(17)23(25)29/h4-7,10,14,17-18H,8-9,11-13H2,1-3H3,(H,24,26)
InChIKeyKISGODZINSOGRD-UHFFFAOYSA-N
XLogP2.94
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(5-Chloro-2-methylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 3371875
2-[(2-Ethylphenyl)amino]-2-oxoethyl 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 3240934
[2-(2-Fluoroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3648300
[2-(2-Cyanoanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 4205462
[2-(Cyclopropylamino)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 16301876
[2-(2,6-Dimethylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 4271244
[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl] 3-acetamido-3-phenylpropanoate
CID 5207404
[1-(3-Cyanoanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 24662033
[2-[[2-(4-Fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 24816592
[2-(2-Methyl-6-propan-2-ylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 24979181
[1-(4-Fluoroanilino)-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 25163566
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] (2S)-2-(carbamoylamino)propanoate
CID 2112511

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
The IUPAC name of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate (CID 24816548) is [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate.
What is the SMILES notation for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
The canonical SMILES for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate is Cc1cccc(C(C)C)c1NC(=O)COC(=O)CCN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
The InChIKey is KISGODZINSOGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-14(2)16-10-6-7-15(3)21(16)24-19(26)13-30-20(27)11-12-25-22(28)17-8-4-5-9-18(17)23(25)29/h4-7,10,14,17-18H,8-9,11-13H2,1-3H3,(H,24,26).
What are the key properties of [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate has a molecular weight of 412.49 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate is sourced from PubChem (CID 24816548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).