[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate

C21H21N3O5 — CID 8581421

IUPAC[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESCNC(=O)c1cccc(NC(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)c1
InChIInChI=1S/C21H21N3O5/c1-22-20(27)15-4-2-5-16(12-15)23-18(25)13-29-21(28)14-7-9-17(10-8-14)24-11-3-6-19(24)26/h2,4-5,7-10,12H,3,6,11,13H2,1H3,(H,22,27)(H,23,25)
InChIKeyXSHAMUURXPQKCU-UHFFFAOYSA-N
MW395.42 g/mol
LogP1.97
Rot. Bonds6

About [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate

[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 8581421) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID8581421
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESCNC(=O)c1cccc(NC(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)c1
InChIInChI=1S/C21H21N3O5/c1-22-20(27)15-4-2-5-16(12-15)23-18(25)13-29-21(28)14-7-9-17(10-8-14)24-11-3-6-19(24)26/h2,4-5,7-10,12H,3,6,11,13H2,1H3,(H,22,27)(H,23,25)
InChIKeyXSHAMUURXPQKCU-UHFFFAOYSA-N
XLogP1.97
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2-anilino-2-oxoethyl) 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7404789
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8729283
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 4-(hydroxymethyl)benzoate
CID 36572037
ethyl 3-[[2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetyl]amino]benzoate
CID 32621761
(2-benzamido-2-oxoethyl) 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952883
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoate
CID 55998740
[2-(methylcarbamoylamino)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952856
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7953022
[2-(2-benzoylanilino)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 42969978
3-[[2-[4-(2-oxopyrrolidin-1-yl)phenoxy]acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 27446063
methyl 2-[[2-[4-(2-oxopyrrolidin-1-yl)benzoyl]oxyacetyl]amino]benzoate
CID 7953013
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)anilino]ethyl] 2,2-dimethylpropanoate
CID 7686879

Frequently Asked Questions

What is the IUPAC name of [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate (CID 8581421) is [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate is CNC(=O)c1cccc(NC(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)c1.
What is the InChIKey of [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is XSHAMUURXPQKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-22-20(27)15-4-2-5-16(12-15)23-18(25)13-29-21(28)14-7-9-17(10-8-14)24-11-3-6-19(24)26/h2,4-5,7-10,12H,3,6,11,13H2,1H3,(H,22,27)(H,23,25).
What are the key properties of [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 395.42 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 8581421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).