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

C20H18N2O5 — CID 7204319

IUPAC[2-(3-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCc1cccc(NC(=O)COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1
InChIInChI=1S/C20H18N2O5/c1-13-3-2-4-15(11-13)21-17(23)12-27-20(26)14-5-7-16(8-6-14)22-18(24)9-10-19(22)25/h2-8,11H,9-10,12H2,1H3,(H,21,23)
InChIKeyDEDUUBNZDNLGEE-UHFFFAOYSA-N
MW366.37 g/mol
LogP2.44
Rot. Bonds5

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

[2-(3-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 7204319) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID7204319
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCc1cccc(NC(=O)COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1
InChIInChI=1S/C20H18N2O5/c1-13-3-2-4-15(11-13)21-17(23)12-27-20(26)14-5-7-16(8-6-14)22-18(24)9-10-19(22)25/h2-8,11H,9-10,12H2,1H3,(H,21,23)
InChIKeyDEDUUBNZDNLGEE-UHFFFAOYSA-N
XLogP2.44
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.44
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-ethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204046
[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 42985535
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204329
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204312
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204311
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204057
(3-methylphenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204428
[2-(3-methylanilino)-2-oxoethyl] 4-(methylsulfonylmethyl)benzoate
CID 7753162
[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-methylanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7588243
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204321

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 7204319) is [2-(3-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is Cc1cccc(NC(=O)COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is DEDUUBNZDNLGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-13-3-2-4-15(11-13)21-17(23)12-27-20(26)14-5-7-16(8-6-14)22-18(24)9-10-19(22)25/h2-8,11H,9-10,12H2,1H3,(H,21,23).
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
[2-(3-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 366.37 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylanilino)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 7204319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).