ethyl 4-[1-benzyl-4-(2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-pyridin-5-yl]butanoate

C22H31NO4 — CID 102172234

IUPACethyl 4-[1-benzyl-4-(2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-pyridin-5-yl]butanoate
SMILESCCOC(=O)CCCC1=CN(Cc2ccccc2)CCC1CC(=O)OCC
InChIInChI=1S/C22H31NO4/c1-3-26-21(24)12-8-11-20-17-23(16-18-9-6-5-7-10-18)14-13-19(20)15-22(25)27-4-2/h5-7,9-10,17,19H,3-4,8,11-16H2,1-2H3
InChIKeyWTSZEHPUQRUIFF-UHFFFAOYSA-N
MW373.49 g/mol
LogP4.08
Rot. Bonds10

About ethyl 4-[1-benzyl-4-(2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-pyridin-5-yl]butanoate

ethyl 4-[1-benzyl-4-(2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-pyridin-5-yl]butanoate (PubChem CID 102172234) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is ethyl 4-[1-benzyl-4-(2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-pyridin-5-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[1-benzyl-4-(2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-pyridin-5-yl]butanoate
PubChem CID102172234
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Nameethyl 4-[1-benzyl-4-(2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-pyridin-5-yl]butanoate
SMILESCCOC(=O)CCCC1=CN(Cc2ccccc2)CCC1CC(=O)OCC
InChIInChI=1S/C22H31NO4/c1-3-26-21(24)12-8-11-20-17-23(16-18-9-6-5-7-10-18)14-13-19(20)15-22(25)27-4-2/h5-7,9-10,17,19H,3-4,8,11-16H2,1-2H3
InChIKeyWTSZEHPUQRUIFF-UHFFFAOYSA-N
XLogP4.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[1-benzyl-4-(2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-pyridin-5-yl]butanoate with MolForge

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Related Compounds

ethyl 2-(1-benzyl-5-propan-2-yl-3,4-dihydro-2H-pyridin-4-yl)acetate
CID 11695145
ethyl 5-amino-1-benzyl-3,4-dihydro-2H-pyridine-4-carboxylate
CID 91161439
ethyl 2-(1-benzylpiperidin-4-yl)sulfanylacetate
CID 11277813
ethyl 2-[(2R,3R)-1-benzyl-2-tert-butylpyrrolidin-3-yl]acetate
CID 146168791
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
ethyl 2-(1-benzylimidazolidin-2-yl)acetate
CID 134875618
ethyl 2-[(1S,2S)-2-(2-oxo-4-phenylbutyl)cyclopentyl]acetate
CID 154715240
ethyl 2-(7-benzyl-7-azabicyclo[2.2.1]heptan-1-yl)acetate
CID 10707427
azane;ethyl 2-(1-benzyl-2H-pyridin-3-yl)acetate
CID 172838002
ethyl 1-benzyl-3-ethylpiperidine-4-carboxylate
CID 146401947
ethyl 4-[1,3-dibenzyl-2,4-dioxo-6-[(E)-2-phenylethenyl]pyrimidin-5-yl]butanoate
CID 155674084

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-benzyl-4-(2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-pyridin-5-yl]butanoate?
The IUPAC name of ethyl 4-[1-benzyl-4-(2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-pyridin-5-yl]butanoate (CID 102172234) is ethyl 4-[1-benzyl-4-(2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-pyridin-5-yl]butanoate.
What is the SMILES notation for ethyl 4-[1-benzyl-4-(2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-pyridin-5-yl]butanoate?
The canonical SMILES for ethyl 4-[1-benzyl-4-(2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-pyridin-5-yl]butanoate is CCOC(=O)CCCC1=CN(Cc2ccccc2)CCC1CC(=O)OCC.
What is the InChIKey of ethyl 4-[1-benzyl-4-(2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-pyridin-5-yl]butanoate?
The InChIKey is WTSZEHPUQRUIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO4/c1-3-26-21(24)12-8-11-20-17-23(16-18-9-6-5-7-10-18)14-13-19(20)15-22(25)27-4-2/h5-7,9-10,17,19H,3-4,8,11-16H2,1-2H3.
What are the key properties of ethyl 4-[1-benzyl-4-(2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-pyridin-5-yl]butanoate?
ethyl 4-[1-benzyl-4-(2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-pyridin-5-yl]butanoate has a molecular weight of 373.49 g/mol, XLogP of 4.08, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-benzyl-4-(2-ethoxy-2-oxoethyl)-3,4-dihydro-2H-pyridin-5-yl]butanoate is sourced from PubChem (CID 102172234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).