[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-phenylacetate

C22H25NO3 — CID 2346094

IUPAC[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)OCC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H25NO3/c24-21(17-26-22(25)16-19-9-5-2-6-10-19)23-13-11-20(12-14-23)15-18-7-3-1-4-8-18/h1-10,20H,11-17H2
InChIKeyJBHNSGRECGNMHR-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.25
Rot. Bonds6

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

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-phenylacetate (PubChem CID 2346094) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-phenylacetate.

Molecular Properties

Compound Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-phenylacetate
PubChem CID2346094
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)OCC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H25NO3/c24-21(17-26-22(25)16-19-9-5-2-6-10-19)23-13-11-20(12-14-23)15-18-7-3-1-4-8-18/h1-10,20H,11-17H2
InChIKeyJBHNSGRECGNMHR-UHFFFAOYSA-N
XLogP3.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-phenylacetate?
The IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-phenylacetate (CID 2346094) is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-phenylacetate.
What is the SMILES notation for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-phenylacetate?
The canonical SMILES for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-phenylacetate is O=C(Cc1ccccc1)OCC(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-phenylacetate?
The InChIKey is JBHNSGRECGNMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO3/c24-21(17-26-22(25)16-19-9-5-2-6-10-19)23-13-11-20(12-14-23)15-18-7-3-1-4-8-18/h1-10,20H,11-17H2.
What are the key properties of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-phenylacetate?
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-phenylacetate has a molecular weight of 351.45 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-phenylacetate is sourced from PubChem (CID 2346094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).