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

C21H23NO3 — CID 4287440

IUPAC[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] benzoate
SMILESO=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C21H23NO3/c23-20(16-25-21(24)19-9-5-2-6-10-19)22-13-11-18(12-14-22)15-17-7-3-1-4-8-17/h1-10,18H,11-16H2
InChIKeyPIAHTPAJRIGIEL-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.32
Rot. Bonds5

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

[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] benzoate (PubChem CID 4287440) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] benzoate
PubChem CID4287440
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] benzoate
SMILESO=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C21H23NO3/c23-20(16-25-21(24)19-9-5-2-6-10-19)22-13-11-18(12-14-22)15-17-7-3-1-4-8-17/h1-10,18H,11-16H2
InChIKeyPIAHTPAJRIGIEL-UHFFFAOYSA-N
XLogP3.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.32
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] benzoate?
The IUPAC name of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] benzoate (CID 4287440) is [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] benzoate.
What is the SMILES notation for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] benzoate?
The canonical SMILES for [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] benzoate is O=C(OCC(=O)N1CCC(Cc2ccccc2)CC1)c1ccccc1.
What is the InChIKey of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] benzoate?
The InChIKey is PIAHTPAJRIGIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c23-20(16-25-21(24)19-9-5-2-6-10-19)22-13-11-18(12-14-22)15-17-7-3-1-4-8-17/h1-10,18H,11-16H2.
What are the key properties of [2-(4-benzylpiperidin-1-yl)-2-oxoethyl] benzoate?
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] benzoate has a molecular weight of 337.42 g/mol, XLogP of 3.32, 5 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] benzoate is sourced from PubChem (CID 4287440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).