[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate

C22H27N3O5 — CID 27045677

IUPAC[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)c2cccnc2N2CCCC2)cc1OCC
InChIInChI=1S/C22H27N3O5/c1-3-28-18-10-9-16(14-19(18)29-4-2)24-20(26)15-30-22(27)17-8-7-11-23-21(17)25-12-5-6-13-25/h7-11,14H,3-6,12-13,15H2,1-2H3,(H,24,26)
InChIKeyMEBDRACQUORNPX-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.27
Rot. Bonds9

About [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate

[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate (PubChem CID 27045677) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
PubChem CID27045677
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
SMILESCCOc1ccc(NC(=O)COC(=O)c2cccnc2N2CCCC2)cc1OCC
InChIInChI=1S/C22H27N3O5/c1-3-28-18-10-9-16(14-19(18)29-4-2)24-20(26)15-30-22(27)17-8-7-11-23-21(17)25-12-5-6-13-25/h7-11,14H,3-6,12-13,15H2,1-2H3,(H,24,26)
InChIKeyMEBDRACQUORNPX-UHFFFAOYSA-N
XLogP3.27
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-morpholin-4-ylanilino)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 17419831
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7485668
[2-oxo-2-(propan-2-ylamino)ethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 35188829
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786352
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 71905011
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 7609685
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796100
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate
CID 26745917
2-ethoxyethyl 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 55569349
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7487592
[2-(3,4-diethoxyanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7698271
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2497885

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate?
The IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate (CID 27045677) is [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate.
What is the SMILES notation for [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate?
The canonical SMILES for [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate is CCOc1ccc(NC(=O)COC(=O)c2cccnc2N2CCCC2)cc1OCC.
What is the InChIKey of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate?
The InChIKey is MEBDRACQUORNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-3-28-18-10-9-16(14-19(18)29-4-2)24-20(26)15-30-22(27)17-8-7-11-23-21(17)25-12-5-6-13-25/h7-11,14H,3-6,12-13,15H2,1-2H3,(H,24,26).
What are the key properties of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate?
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate has a molecular weight of 413.47 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate is sourced from PubChem (CID 27045677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).