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

C19H21ClN2O5 — CID 7906836

IUPAC[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
SMILESCc1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1Cl
InChIInChI=1S/C19H21ClN2O5/c1-11-6-7-12(8-15(11)20)21-16(23)10-27-17(24)9-22-18(25)13-4-2-3-5-14(13)19(22)26/h6-8,13-14H,2-5,9-10H2,1H3,(H,21,23)/t13-,14-/m1/s1
InChIKeyWXEZODDYOQGDJW-ZIAGYGMSSA-N
MW392.84 g/mol
LogP2.31
Rot. Bonds5

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

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate (PubChem CID 7906836) has the molecular formula C19H21ClN2O5 and a molecular weight of 392.84 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
PubChem CID7906836
Molecular FormulaC19H21ClN2O5
Molecular Weight392.84 g/mol
Exact Mass392.11
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
SMILESCc1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1Cl
InChIInChI=1S/C19H21ClN2O5/c1-11-6-7-12(8-15(11)20)21-16(23)10-27-17(24)9-22-18(25)13-4-2-3-5-14(13)19(22)26/h6-8,13-14H,2-5,9-10H2,1H3,(H,21,23)/t13-,14-/m1/s1
InChIKeyWXEZODDYOQGDJW-ZIAGYGMSSA-N
XLogP2.31
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 2666329
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 11945405
[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-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 51517726
[2-(4-acetamidoanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2514072
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 46641505
[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-(2,5-dimethylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2513895
[2-(4-acetylanilino)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2513990
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2513782
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 4687110
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635359

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The IUPAC name of [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) is [2-(3-chloro-4-methylanilino)-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-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate is Cc1ccc(NC(=O)COC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The InChIKey is WXEZODDYOQGDJW-ZIAGYGMSSA-N. The full InChI is InChI=1S/C19H21ClN2O5/c1-11-6-7-12(8-15(11)20)21-16(23)10-27-17(24)9-22-18(25)13-4-2-3-5-14(13)19(22)26/h6-8,13-14H,2-5,9-10H2,1H3,(H,21,23)/t13-,14-/m1/s1.
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate has a molecular weight of 392.84 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate is sourced from PubChem (CID 7906836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).