2-[2-(1-benzylpiperidin-4-yl)ethyl]-3H-isoindol-1-one;hydrochloride

C22H27ClN2O — CID 14553407

IUPAC2-[2-(1-benzylpiperidin-4-yl)ethyl]-3H-isoindol-1-one;hydrochloride
SMILESCl.O=C1c2ccccc2CN1CCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H26N2O.ClH/c25-22-21-9-5-4-8-20(21)17-24(22)15-12-18-10-13-23(14-11-18)16-19-6-2-1-3-7-19;/h1-9,18H,10-17H2;1H
InChIKeyAGDGSLVOTMPMQO-UHFFFAOYSA-N
MW370.92 g/mol
LogP4.37
Rot. Bonds5

About 2-[2-(1-benzylpiperidin-4-yl)ethyl]-3H-isoindol-1-one;hydrochloride

2-[2-(1-benzylpiperidin-4-yl)ethyl]-3H-isoindol-1-one;hydrochloride (PubChem CID 14553407) has the molecular formula C22H27ClN2O and a molecular weight of 370.92 g/mol. Its IUPAC name is 2-[2-(1-benzylpiperidin-4-yl)ethyl]-3H-isoindol-1-one;hydrochloride.

Molecular Properties

Compound Name2-[2-(1-benzylpiperidin-4-yl)ethyl]-3H-isoindol-1-one;hydrochloride
PubChem CID14553407
Molecular FormulaC22H27ClN2O
Molecular Weight370.92 g/mol
Exact Mass370.18
IUPAC Name2-[2-(1-benzylpiperidin-4-yl)ethyl]-3H-isoindol-1-one;hydrochloride
SMILESCl.O=C1c2ccccc2CN1CCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H26N2O.ClH/c25-22-21-9-5-4-8-20(21)17-24(22)15-12-18-10-13-23(14-11-18)16-19-6-2-1-3-7-19;/h1-9,18H,10-17H2;1H
InChIKeyAGDGSLVOTMPMQO-UHFFFAOYSA-N
XLogP4.37
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.92
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[2-(1-benzylpiperidin-4-yl)ethyl]-3H-isoindol-1-one;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 2-[2-(1-benzylpiperidin-4-yl)ethyl]-3H-isoindol-1-one;hydrochloride?
The IUPAC name of 2-[2-(1-benzylpiperidin-4-yl)ethyl]-3H-isoindol-1-one;hydrochloride (CID 14553407) is 2-[2-(1-benzylpiperidin-4-yl)ethyl]-3H-isoindol-1-one;hydrochloride.
What is the SMILES notation for 2-[2-(1-benzylpiperidin-4-yl)ethyl]-3H-isoindol-1-one;hydrochloride?
The canonical SMILES for 2-[2-(1-benzylpiperidin-4-yl)ethyl]-3H-isoindol-1-one;hydrochloride is Cl.O=C1c2ccccc2CN1CCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[2-(1-benzylpiperidin-4-yl)ethyl]-3H-isoindol-1-one;hydrochloride?
The InChIKey is AGDGSLVOTMPMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O.ClH/c25-22-21-9-5-4-8-20(21)17-24(22)15-12-18-10-13-23(14-11-18)16-19-6-2-1-3-7-19;/h1-9,18H,10-17H2;1H.
What are the key properties of 2-[2-(1-benzylpiperidin-4-yl)ethyl]-3H-isoindol-1-one;hydrochloride?
2-[2-(1-benzylpiperidin-4-yl)ethyl]-3H-isoindol-1-one;hydrochloride has a molecular weight of 370.92 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzylpiperidin-4-yl)ethyl]-3H-isoindol-1-one;hydrochloride is sourced from PubChem (CID 14553407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).