[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate

C20H21ClN2O5 — CID 3371875

IUPAC[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
SMILESCc1ccc(Cl)cc1NC(=O)COC(=O)CCN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C20H21ClN2O5/c1-12-6-7-13(21)10-16(12)22-17(24)11-28-18(25)8-9-23-19(26)14-4-2-3-5-15(14)20(23)27/h2-3,6-7,10,14-15H,4-5,8-9,11H2,1H3,(H,22,24)
InChIKeyDHCXGVYSLPHULF-UHFFFAOYSA-N
MW404.85 g/mol
LogP2.47
Rot. Bonds6

About [2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate (PubChem CID 3371875) has the molecular formula C20H21ClN2O5 and a molecular weight of 404.85 g/mol. Its IUPAC name is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
PubChem CID3371875
Molecular FormulaC20H21ClN2O5
Molecular Weight404.85 g/mol
Exact Mass404.11
IUPAC Name[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
SMILESCc1ccc(Cl)cc1NC(=O)COC(=O)CCN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C20H21ClN2O5/c1-12-6-7-13(21)10-16(12)22-17(24)11-28-18(25)8-9-23-19(26)14-4-2-3-5-15(14)20(23)27/h2-3,6-7,10,14-15H,4-5,8-9,11H2,1H3,(H,22,24)
InChIKeyDHCXGVYSLPHULF-UHFFFAOYSA-N
XLogP2.47
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 52.47
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

N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
CID 534602
[2-(3-Chloroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylpentanoate
CID 3576709
[2-(4-Chloroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4803318
N-(3-chloro-2-methylphenyl)-3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)propanamide
CID 6462805
[2-(2-Methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 24816548
(3S)-N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
CID 6920596
[2-(4-Chloro-2-fluoroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 5191970
[1-(2-Chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 24982778
[2-[[2-(2-Chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 24982839
[2-(3-Chloro-2-methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4803082
[2-(5-Chloro-2-methylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 4803803
[1-(2-Chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 24687808

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
The IUPAC name of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate (CID 3371875) is [2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate.
What is the SMILES notation for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
The canonical SMILES for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate is Cc1ccc(Cl)cc1NC(=O)COC(=O)CCN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
The InChIKey is DHCXGVYSLPHULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O5/c1-12-6-7-13(21)10-16(12)22-17(24)11-28-18(25)8-9-23-19(26)14-4-2-3-5-15(14)20(23)27/h2-3,6-7,10,14-15H,4-5,8-9,11H2,1H3,(H,22,24).
What are the key properties of [2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate?
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate has a molecular weight of 404.85 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate is sourced from PubChem (CID 3371875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).