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

C21H20N2O5 — CID 7204046

IUPAC[2-(3-ethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCCc1cccc(NC(=O)COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1
InChIInChI=1S/C21H20N2O5/c1-2-14-4-3-5-16(12-14)22-18(24)13-28-21(27)15-6-8-17(9-7-15)23-19(25)10-11-20(23)26/h3-9,12H,2,10-11,13H2,1H3,(H,22,24)
InChIKeyJNFKQSGXWMIDSA-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.70
Rot. Bonds6

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

[2-(3-ethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 7204046) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is [2-(3-ethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-(3-ethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID7204046
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name[2-(3-ethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCCc1cccc(NC(=O)COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1
InChIInChI=1S/C21H20N2O5/c1-2-14-4-3-5-16(12-14)22-18(24)13-28-21(27)15-6-8-17(9-7-15)23-19(25)10-11-20(23)26/h3-9,12H,2,10-11,13H2,1H3,(H,22,24)
InChIKeyJNFKQSGXWMIDSA-UHFFFAOYSA-N
XLogP2.70
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.70
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-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204319
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 42985535
[2-(3-ethylanilino)-2-oxoethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
CID 55702048
[2-(3-ethylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7501317
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204329
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204057
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204312
[2-(3-fluoroanilino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204444
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 42985536
[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-(naphthalen-2-ylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204721

Frequently Asked Questions

What is the IUPAC name of [2-(3-ethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-(3-ethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 7204046) is [2-(3-ethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-(3-ethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-(3-ethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is CCc1cccc(NC(=O)COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1.
What is the InChIKey of [2-(3-ethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is JNFKQSGXWMIDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-2-14-4-3-5-16(12-14)22-18(24)13-28-21(27)15-6-8-17(9-7-15)23-19(25)10-11-20(23)26/h3-9,12H,2,10-11,13H2,1H3,(H,22,24).
What are the key properties of [2-(3-ethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
[2-(3-ethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 380.40 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 7204046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).