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

C22H28ClNO2 — CID 3060655

IUPAC3-(2-benzylpiperidin-1-yl)propyl benzoate;hydrochloride
SMILESCl.O=C(OCCCN1CCCCC1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C22H27NO2.ClH/c24-22(20-12-5-2-6-13-20)25-17-9-16-23-15-8-7-14-21(23)18-19-10-3-1-4-11-19;/h1-6,10-13,21H,7-9,14-18H2;1H
InChIKeyBGMBYTGYFXQDLQ-UHFFFAOYSA-N
MW373.92 g/mol
LogP4.75
Rot. Bonds7

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

3-(2-benzylpiperidin-1-yl)propyl benzoate;hydrochloride (PubChem CID 3060655) has the molecular formula C22H28ClNO2 and a molecular weight of 373.92 g/mol. Its IUPAC name is 3-(2-benzylpiperidin-1-yl)propyl benzoate;hydrochloride.

Molecular Properties

Compound Name3-(2-benzylpiperidin-1-yl)propyl benzoate;hydrochloride
PubChem CID3060655
Molecular FormulaC22H28ClNO2
Molecular Weight373.92 g/mol
Exact Mass373.18
IUPAC Name3-(2-benzylpiperidin-1-yl)propyl benzoate;hydrochloride
SMILESCl.O=C(OCCCN1CCCCC1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C22H27NO2.ClH/c24-22(20-12-5-2-6-13-20)25-17-9-16-23-15-8-7-14-21(23)18-19-10-3-1-4-11-19;/h1-6,10-13,21H,7-9,14-18H2;1H
InChIKeyBGMBYTGYFXQDLQ-UHFFFAOYSA-N
XLogP4.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.92
LogP ≤ 54.75
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-benzylpiperidin-1-yl)propyl benzoate;hydrochloride?
The IUPAC name of 3-(2-benzylpiperidin-1-yl)propyl benzoate;hydrochloride (CID 3060655) is 3-(2-benzylpiperidin-1-yl)propyl benzoate;hydrochloride.
What is the SMILES notation for 3-(2-benzylpiperidin-1-yl)propyl benzoate;hydrochloride?
The canonical SMILES for 3-(2-benzylpiperidin-1-yl)propyl benzoate;hydrochloride is Cl.O=C(OCCCN1CCCCC1Cc1ccccc1)c1ccccc1.
What is the InChIKey of 3-(2-benzylpiperidin-1-yl)propyl benzoate;hydrochloride?
The InChIKey is BGMBYTGYFXQDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2.ClH/c24-22(20-12-5-2-6-13-20)25-17-9-16-23-15-8-7-14-21(23)18-19-10-3-1-4-11-19;/h1-6,10-13,21H,7-9,14-18H2;1H.
What are the key properties of 3-(2-benzylpiperidin-1-yl)propyl benzoate;hydrochloride?
3-(2-benzylpiperidin-1-yl)propyl benzoate;hydrochloride has a molecular weight of 373.92 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzylpiperidin-1-yl)propyl benzoate;hydrochloride is sourced from PubChem (CID 3060655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).