[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate

C21H22N2O6 — CID 2161567

IUPAC[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)cc1OC
InChIInChI=1S/C21H22N2O6/c1-27-17-10-7-15(12-18(17)28-2)22-19(24)13-29-21(26)14-5-8-16(9-6-14)23-11-3-4-20(23)25/h5-10,12H,3-4,11,13H2,1-2H3,(H,22,24)
InChIKeyDTIZMAODCLGTMG-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.63
Rot. Bonds7

About [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 2161567) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID2161567
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)cc1OC
InChIInChI=1S/C21H22N2O6/c1-27-17-10-7-15(12-18(17)28-2)22-19(24)13-29-21(26)14-5-8-16(9-6-14)23-11-3-4-20(23)25/h5-10,12H,3-4,11,13H2,1-2H3,(H,22,24)
InChIKeyDTIZMAODCLGTMG-UHFFFAOYSA-N
XLogP2.63
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate (CID 2161567) is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate is COc1ccc(NC(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is DTIZMAODCLGTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-27-17-10-7-15(12-18(17)28-2)22-19(24)13-29-21(26)14-5-8-16(9-6-14)23-11-3-4-20(23)25/h5-10,12H,3-4,11,13H2,1-2H3,(H,22,24).
What are the key properties of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate?
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 398.42 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 2161567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).