[2-(2,3-dimethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate

C21H20N2O5 — CID 7204312

IUPAC[2-(2,3-dimethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCc1cccc(NC(=O)COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1C
InChIInChI=1S/C21H20N2O5/c1-13-4-3-5-17(14(13)2)22-18(24)12-28-21(27)15-6-8-16(9-7-15)23-19(25)10-11-20(23)26/h3-9H,10-12H2,1-2H3,(H,22,24)
InChIKeyVHUDILGRYFHOOJ-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.75
Rot. Bonds5

About [2-(2,3-dimethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate

[2-(2,3-dimethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 7204312) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID7204312
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name[2-(2,3-dimethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCc1cccc(NC(=O)COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1C
InChIInChI=1S/C21H20N2O5/c1-13-4-3-5-17(14(13)2)22-18(24)12-28-21(27)15-6-8-16(9-7-15)23-19(25)10-11-20(23)26/h3-9H,10-12H2,1-2H3,(H,22,24)
InChIKeyVHUDILGRYFHOOJ-UHFFFAOYSA-N
XLogP2.75
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.75
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-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204311
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204321
[2-(3-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204319
[2-(3-ethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204046
[2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 41110904
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557091
[2-(2,3-dimethylanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 724451
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-methoxybenzoate
CID 7862075
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 42985536
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204329
N-(2,3-dimethylphenyl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 7733040
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 42985535

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 7204312) is [2-(2,3-dimethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-(2,3-dimethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is Cc1cccc(NC(=O)COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1C.
What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is VHUDILGRYFHOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-13-4-3-5-17(14(13)2)22-18(24)12-28-21(27)15-6-8-16(9-7-15)23-19(25)10-11-20(23)26/h3-9H,10-12H2,1-2H3,(H,22,24).
What are the key properties of [2-(2,3-dimethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 380.40 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 7204312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).