[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-cyanobenzoate

C22H22N2O3 — CID 2626235

IUPAC[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-cyanobenzoate
SMILESN#Cc1cccc(C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H22N2O3/c23-15-19-7-4-8-20(14-19)22(26)27-16-21(25)24-11-9-18(10-12-24)13-17-5-2-1-3-6-17/h1-8,14,18H,9-13,16H2
InChIKeyQKFMOMYPXYMBJQ-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.20
Rot. Bonds5

About [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-cyanobenzoate

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-cyanobenzoate (PubChem CID 2626235) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-cyanobenzoate.

Molecular Properties

Compound Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-cyanobenzoate
PubChem CID2626235
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-cyanobenzoate
SMILESN#Cc1cccc(C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H22N2O3/c23-15-19-7-4-8-20(14-19)22(26)27-16-21(25)24-11-9-18(10-12-24)13-17-5-2-1-3-6-17/h1-8,14,18H,9-13,16H2
InChIKeyQKFMOMYPXYMBJQ-UHFFFAOYSA-N
XLogP3.20
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-phenoxybenzoate
CID 23909728
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3,5-dimethylbenzoate
CID 2338180
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-phenylbenzoate
CID 23827029
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] pyridine-4-carboxylate
CID 2350843
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-amino-4-methylbenzoate
CID 2340416
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571742
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
CID 2358006
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 5214923
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238600
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 16503553
1-(4-benzylpiperidin-1-yl)-2-[2-[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]ethoxy]ethoxy]ethanone
CID 21053636
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 4215362

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-cyanobenzoate?
The IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-cyanobenzoate (CID 2626235) is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-cyanobenzoate.
What is the SMILES notation for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-cyanobenzoate?
The canonical SMILES for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-cyanobenzoate is N#Cc1cccc(C(=O)OCC(=O)N2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-cyanobenzoate?
The InChIKey is QKFMOMYPXYMBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c23-15-19-7-4-8-20(14-19)22(26)27-16-21(25)24-11-9-18(10-12-24)13-17-5-2-1-3-6-17/h1-8,14,18H,9-13,16H2.
What are the key properties of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-cyanobenzoate?
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 3-cyanobenzoate has a molecular weight of 362.43 g/mol, XLogP of 3.20, 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] 3-cyanobenzoate is sourced from PubChem (CID 2626235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).