3-(2-phenylpiperidin-1-yl)propyl benzoate;hydrochloride

C21H26ClNO2 — CID 3060666

IUPAC3-(2-phenylpiperidin-1-yl)propyl benzoate;hydrochloride
SMILESCl.O=C(OCCCN1CCCCC1c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25NO2.ClH/c23-21(19-12-5-2-6-13-19)24-17-9-16-22-15-8-7-14-20(22)18-10-3-1-4-11-18;/h1-6,10-13,20H,7-9,14-17H2;1H
InChIKeyRUWAWIUBAKPZPB-UHFFFAOYSA-N
MW359.90 g/mol
LogP4.88
Rot. Bonds6

About 3-(2-phenylpiperidin-1-yl)propyl benzoate;hydrochloride

3-(2-phenylpiperidin-1-yl)propyl benzoate;hydrochloride (PubChem CID 3060666) has the molecular formula C21H26ClNO2 and a molecular weight of 359.90 g/mol. Its IUPAC name is 3-(2-phenylpiperidin-1-yl)propyl benzoate;hydrochloride.

Molecular Properties

Compound Name3-(2-phenylpiperidin-1-yl)propyl benzoate;hydrochloride
PubChem CID3060666
Molecular FormulaC21H26ClNO2
Molecular Weight359.90 g/mol
Exact Mass359.17
IUPAC Name3-(2-phenylpiperidin-1-yl)propyl benzoate;hydrochloride
SMILESCl.O=C(OCCCN1CCCCC1c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25NO2.ClH/c23-21(19-12-5-2-6-13-19)24-17-9-16-22-15-8-7-14-20(22)18-10-3-1-4-11-18;/h1-6,10-13,20H,7-9,14-17H2;1H
InChIKeyRUWAWIUBAKPZPB-UHFFFAOYSA-N
XLogP4.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.90
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylpiperidin-1-yl)propyl benzoate;hydrochloride?
The IUPAC name of 3-(2-phenylpiperidin-1-yl)propyl benzoate;hydrochloride (CID 3060666) is 3-(2-phenylpiperidin-1-yl)propyl benzoate;hydrochloride.
What is the SMILES notation for 3-(2-phenylpiperidin-1-yl)propyl benzoate;hydrochloride?
The canonical SMILES for 3-(2-phenylpiperidin-1-yl)propyl benzoate;hydrochloride is Cl.O=C(OCCCN1CCCCC1c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(2-phenylpiperidin-1-yl)propyl benzoate;hydrochloride?
The InChIKey is RUWAWIUBAKPZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2.ClH/c23-21(19-12-5-2-6-13-19)24-17-9-16-22-15-8-7-14-20(22)18-10-3-1-4-11-18;/h1-6,10-13,20H,7-9,14-17H2;1H.
What are the key properties of 3-(2-phenylpiperidin-1-yl)propyl benzoate;hydrochloride?
3-(2-phenylpiperidin-1-yl)propyl benzoate;hydrochloride has a molecular weight of 359.90 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylpiperidin-1-yl)propyl benzoate;hydrochloride is sourced from PubChem (CID 3060666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).