3-(4-methylpiperidin-1-yl)propyl benzoate;hydrochloride

C16H24ClNO2 — CID 3060661

IUPAC3-(4-methylpiperidin-1-yl)propyl benzoate;hydrochloride
SMILESCC1CCN(CCCOC(=O)c2ccccc2)CC1.Cl
InChIInChI=1S/C16H23NO2.ClH/c1-14-8-11-17(12-9-14)10-5-13-19-16(18)15-6-3-2-4-7-15;/h2-4,6-7,14H,5,8-13H2,1H3;1H
InChIKeyUKBYXYHBUNXADR-UHFFFAOYSA-N
MW297.83 g/mol
LogP3.39
Rot. Bonds5

About 3-(4-methylpiperidin-1-yl)propyl benzoate;hydrochloride

3-(4-methylpiperidin-1-yl)propyl benzoate;hydrochloride (PubChem CID 3060661) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is 3-(4-methylpiperidin-1-yl)propyl benzoate;hydrochloride.

Molecular Properties

Compound Name3-(4-methylpiperidin-1-yl)propyl benzoate;hydrochloride
PubChem CID3060661
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC Name3-(4-methylpiperidin-1-yl)propyl benzoate;hydrochloride
SMILESCC1CCN(CCCOC(=O)c2ccccc2)CC1.Cl
InChIInChI=1S/C16H23NO2.ClH/c1-14-8-11-17(12-9-14)10-5-13-19-16(18)15-6-3-2-4-7-15;/h2-4,6-7,14H,5,8-13H2,1H3;1H
InChIKeyUKBYXYHBUNXADR-UHFFFAOYSA-N
XLogP3.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-methylpiperidin-1-yl)propyl benzoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperidin-1-yl)propyl benzoate;hydrochloride?
The IUPAC name of 3-(4-methylpiperidin-1-yl)propyl benzoate;hydrochloride (CID 3060661) is 3-(4-methylpiperidin-1-yl)propyl benzoate;hydrochloride.
What is the SMILES notation for 3-(4-methylpiperidin-1-yl)propyl benzoate;hydrochloride?
The canonical SMILES for 3-(4-methylpiperidin-1-yl)propyl benzoate;hydrochloride is CC1CCN(CCCOC(=O)c2ccccc2)CC1.Cl.
What is the InChIKey of 3-(4-methylpiperidin-1-yl)propyl benzoate;hydrochloride?
The InChIKey is UKBYXYHBUNXADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2.ClH/c1-14-8-11-17(12-9-14)10-5-13-19-16(18)15-6-3-2-4-7-15;/h2-4,6-7,14H,5,8-13H2,1H3;1H.
What are the key properties of 3-(4-methylpiperidin-1-yl)propyl benzoate;hydrochloride?
3-(4-methylpiperidin-1-yl)propyl benzoate;hydrochloride has a molecular weight of 297.83 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperidin-1-yl)propyl benzoate;hydrochloride is sourced from PubChem (CID 3060661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).