[1-(2-phenylethyl)piperidin-4-yl] benzoate;hydrochloride

C20H24ClNO2 — CID 3060694

IUPAC[1-(2-phenylethyl)piperidin-4-yl] benzoate;hydrochloride
SMILESCl.O=C(OC1CCN(CCc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C20H23NO2.ClH/c22-20(18-9-5-2-6-10-18)23-19-12-15-21(16-13-19)14-11-17-7-3-1-4-8-17;/h1-10,19H,11-16H2;1H
InChIKeyWOUCSYNEFIEFNV-UHFFFAOYSA-N
MW345.87 g/mol
LogP3.97
Rot. Bonds5

About [1-(2-phenylethyl)piperidin-4-yl] benzoate;hydrochloride

[1-(2-phenylethyl)piperidin-4-yl] benzoate;hydrochloride (PubChem CID 3060694) has the molecular formula C20H24ClNO2 and a molecular weight of 345.87 g/mol. Its IUPAC name is [1-(2-phenylethyl)piperidin-4-yl] benzoate;hydrochloride.

Molecular Properties

Compound Name[1-(2-phenylethyl)piperidin-4-yl] benzoate;hydrochloride
PubChem CID3060694
Molecular FormulaC20H24ClNO2
Molecular Weight345.87 g/mol
Exact Mass345.15
IUPAC Name[1-(2-phenylethyl)piperidin-4-yl] benzoate;hydrochloride
SMILESCl.O=C(OC1CCN(CCc2ccccc2)CC1)c1ccccc1
InChIInChI=1S/C20H23NO2.ClH/c22-20(18-9-5-2-6-10-18)23-19-12-15-21(16-13-19)14-11-17-7-3-1-4-8-17;/h1-10,19H,11-16H2;1H
InChIKeyWOUCSYNEFIEFNV-UHFFFAOYSA-N
XLogP3.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.87
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(2-phenylethyl)piperidin-4-yl] benzoate;hydrochloride?
The IUPAC name of [1-(2-phenylethyl)piperidin-4-yl] benzoate;hydrochloride (CID 3060694) is [1-(2-phenylethyl)piperidin-4-yl] benzoate;hydrochloride.
What is the SMILES notation for [1-(2-phenylethyl)piperidin-4-yl] benzoate;hydrochloride?
The canonical SMILES for [1-(2-phenylethyl)piperidin-4-yl] benzoate;hydrochloride is Cl.O=C(OC1CCN(CCc2ccccc2)CC1)c1ccccc1.
What is the InChIKey of [1-(2-phenylethyl)piperidin-4-yl] benzoate;hydrochloride?
The InChIKey is WOUCSYNEFIEFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2.ClH/c22-20(18-9-5-2-6-10-18)23-19-12-15-21(16-13-19)14-11-17-7-3-1-4-8-17;/h1-10,19H,11-16H2;1H.
What are the key properties of [1-(2-phenylethyl)piperidin-4-yl] benzoate;hydrochloride?
[1-(2-phenylethyl)piperidin-4-yl] benzoate;hydrochloride has a molecular weight of 345.87 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-phenylethyl)piperidin-4-yl] benzoate;hydrochloride is sourced from PubChem (CID 3060694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).