[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate

C21H19ClN2O5 — CID 2596980

IUPAC[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1cc(C)c(NC(=O)COC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIInChI=1S/C21H19ClN2O5/c1-11-8-12(2)18(16(22)9-11)23-17(25)10-29-21(28)13(3)24-19(26)14-6-4-5-7-15(14)20(24)27/h4-9,13H,10H2,1-3H3,(H,23,25)/t13-/m1/s1
InChIKeyRPJMTCRGOAWYLC-CYBMUJFWSA-N
MW414.85 g/mol
LogP3.12
Rot. Bonds5

About [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 2596980) has the molecular formula C21H19ClN2O5 and a molecular weight of 414.85 g/mol. Its IUPAC name is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID2596980
Molecular FormulaC21H19ClN2O5
Molecular Weight414.85 g/mol
Exact Mass414.10
IUPAC Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCc1cc(C)c(NC(=O)COC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIInChI=1S/C21H19ClN2O5/c1-11-8-12(2)18(16(22)9-11)23-17(25)10-29-21(28)13(3)24-19(26)14-6-4-5-7-15(14)20(24)27/h4-9,13H,10H2,1-3H3,(H,23,25)/t13-/m1/s1
InChIKeyRPJMTCRGOAWYLC-CYBMUJFWSA-N
XLogP3.12
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,6-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597640
[2-(2,4-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 1182293
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35188386
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572463
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 46600943
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8865308
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926263
[2-(4-tert-butylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2453898
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926214
[2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2596801
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 7723024
[2-oxo-2-(4-phenoxyanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2346308

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 2596980) is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate is Cc1cc(C)c(NC(=O)COC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is RPJMTCRGOAWYLC-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19ClN2O5/c1-11-8-12(2)18(16(22)9-11)23-17(25)10-29-21(28)13(3)24-19(26)14-6-4-5-7-15(14)20(24)27/h4-9,13H,10H2,1-3H3,(H,23,25)/t13-/m1/s1.
What are the key properties of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate?
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 414.85 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 2596980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).