ethyl 2-[1-[5-(3-chloro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate

C21H23ClN2O3 — CID 88602190

IUPACethyl 2-[1-[5-(3-chloro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate
SMILESCCOC(=O)CC1CCN(c2ccc(-c3ccc(C=O)c(Cl)c3)cn2)CC1
InChIInChI=1S/C21H23ClN2O3/c1-2-27-21(26)11-15-7-9-24(10-8-15)20-6-5-17(13-23-20)16-3-4-18(14-25)19(22)12-16/h3-6,12-15H,2,7-11H2,1H3
InChIKeyLNUOKKBWRLLYDI-UHFFFAOYSA-N
MW386.88 g/mol
LogP4.38
Rot. Bonds6

About ethyl 2-[1-[5-(3-chloro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate

ethyl 2-[1-[5-(3-chloro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate (PubChem CID 88602190) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is ethyl 2-[1-[5-(3-chloro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[5-(3-chloro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate
PubChem CID88602190
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Nameethyl 2-[1-[5-(3-chloro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate
SMILESCCOC(=O)CC1CCN(c2ccc(-c3ccc(C=O)c(Cl)c3)cn2)CC1
InChIInChI=1S/C21H23ClN2O3/c1-2-27-21(26)11-15-7-9-24(10-8-15)20-6-5-17(13-23-20)16-3-4-18(14-25)19(22)12-16/h3-6,12-15H,2,7-11H2,1H3
InChIKeyLNUOKKBWRLLYDI-UHFFFAOYSA-N
XLogP4.38
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3-Chloro-4-methylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 932464
8-Chloro-6-(6-morpholin-4-yl-3-pyridinyl)-2-propylisoquinolin-1-one
CID 53326075
[2-(2-Chlorophenyl)-2-oxoethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 24979462
2-[1-[5-(3-Fluoro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]butanoic acid
CID 88593524
2-[1-[3-Fluoro-5-(3-fluoro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]butanoic acid
CID 88593957
Ethyl 2-[1-[3-fluoro-5-(3-fluoro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate
CID 88602234
Ethyl 2-[1-[5-(3-fluoro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate
CID 123531746
Ethyl 3-[4-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]phenyl]-2,2-difluoro-1-methylcyclopropane-1-carboxylate
CID 178080109
[2-(4-Chlorophenyl)-2-oxoethyl] 1-[3-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate
CID 55728375
[1-(5-Chloro-2-pyridinyl)piperidin-4-yl] 3-(2-fluorophenyl)butanoate
CID 60321630
1-(2-Chloro-4-methylbenzoyl)-4-(2-pyridinyl)piperazine
CID 885844
2-chloro-N-(2-chloro-4-methylbenzoyl)-4-methyl-N-(3-methyl-2-pyridinyl)benzamide
CID 2959820

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[5-(3-chloro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate?
The IUPAC name of ethyl 2-[1-[5-(3-chloro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate (CID 88602190) is ethyl 2-[1-[5-(3-chloro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[5-(3-chloro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-[5-(3-chloro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate is CCOC(=O)CC1CCN(c2ccc(-c3ccc(C=O)c(Cl)c3)cn2)CC1.
What is the InChIKey of ethyl 2-[1-[5-(3-chloro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate?
The InChIKey is LNUOKKBWRLLYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-2-27-21(26)11-15-7-9-24(10-8-15)20-6-5-17(13-23-20)16-3-4-18(14-25)19(22)12-16/h3-6,12-15H,2,7-11H2,1H3.
What are the key properties of ethyl 2-[1-[5-(3-chloro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate?
ethyl 2-[1-[5-(3-chloro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate has a molecular weight of 386.88 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[5-(3-chloro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate is sourced from PubChem (CID 88602190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).