[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] pyridine-4-carboxylate

C20H22N2O3 — CID 2350843

IUPAC[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] pyridine-4-carboxylate
SMILESO=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccncc1
InChIInChI=1S/C20H22N2O3/c23-19(15-25-20(24)18-6-10-21-11-7-18)22-12-8-17(9-13-22)14-16-4-2-1-3-5-16/h1-7,10-11,17H,8-9,12-15H2
InChIKeyJSZHDPLGEKDMQL-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.72
Rot. Bonds5

About [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] pyridine-4-carboxylate

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] pyridine-4-carboxylate (PubChem CID 2350843) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] pyridine-4-carboxylate
PubChem CID2350843
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] pyridine-4-carboxylate
SMILESO=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccncc1
InChIInChI=1S/C20H22N2O3/c23-19(15-25-20(24)18-6-10-21-11-7-18)22-12-8-17(9-13-22)14-16-4-2-1-3-5-16/h1-7,10-11,17H,8-9,12-15H2
InChIKeyJSZHDPLGEKDMQL-UHFFFAOYSA-N
XLogP2.72
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-phenylbenzoate
CID 23827029
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
CID 2358006
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate
CID 2338180
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 4215362
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-phenoxybenzoate
CID 23909728
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 5214923
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571742
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-amino-4-methylbenzoate
CID 2340416
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-cyanobenzoate
CID 2626235
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2589438
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 1,3-benzothiazole-2-carboxylate
CID 2338941
1-(4-benzylpiperidin-1-yl)-2-[2-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]ethoxy]ethoxy]ethanone
CID 21053636

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] pyridine-4-carboxylate?
The IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] pyridine-4-carboxylate (CID 2350843) is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] pyridine-4-carboxylate?
The canonical SMILES for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] pyridine-4-carboxylate is O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccncc1.
What is the InChIKey of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] pyridine-4-carboxylate?
The InChIKey is JSZHDPLGEKDMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-19(15-25-20(24)18-6-10-21-11-7-18)22-12-8-17(9-13-22)14-16-4-2-1-3-5-16/h1-7,10-11,17H,8-9,12-15H2.
What are the key properties of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] pyridine-4-carboxylate?
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] pyridine-4-carboxylate has a molecular weight of 338.41 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] pyridine-4-carboxylate is sourced from PubChem (CID 2350843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).