4-benzyl-1-[4-(4-chlorophenyl)but-3-ynyl]piperidine

C22H24ClN — CID 10497194

IUPAC4-benzyl-1-[4-(4-chlorophenyl)but-3-ynyl]piperidine
SMILESClc1ccc(C#CCCN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H24ClN/c23-22-11-9-19(10-12-22)6-4-5-15-24-16-13-21(14-17-24)18-20-7-2-1-3-8-20/h1-3,7-12,21H,5,13-18H2
InChIKeyVBQGLKVYZYVDKA-UHFFFAOYSA-N
MW337.89 g/mol
LogP5.04
Rot. Bonds4

About 4-benzyl-1-[4-(4-chlorophenyl)but-3-ynyl]piperidine

4-benzyl-1-[4-(4-chlorophenyl)but-3-ynyl]piperidine (PubChem CID 10497194) has the molecular formula C22H24ClN and a molecular weight of 337.89 g/mol. Its IUPAC name is 4-benzyl-1-[4-(4-chlorophenyl)but-3-ynyl]piperidine.

Molecular Properties

Compound Name4-benzyl-1-[4-(4-chlorophenyl)but-3-ynyl]piperidine
PubChem CID10497194
Molecular FormulaC22H24ClN
Molecular Weight337.89 g/mol
Exact Mass337.16
IUPAC Name4-benzyl-1-[4-(4-chlorophenyl)but-3-ynyl]piperidine
SMILESClc1ccc(C#CCCN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H24ClN/c23-22-11-9-19(10-12-22)6-4-5-15-24-16-13-21(14-17-24)18-20-7-2-1-3-8-20/h1-3,7-12,21H,5,13-18H2
InChIKeyVBQGLKVYZYVDKA-UHFFFAOYSA-N
XLogP5.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.89
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-benzyl-1-[4-(4-chlorophenyl)but-3-ynyl]piperidine with MolForge

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

Launch Full Analysis

Related Compounds

4-benzyl-1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine
CID 10172984
1-benzyl-4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine
CID 151945971
[3-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]phenyl]methanamine
CID 10759007
1-but-3-ynyl-4-[(4-chlorophenyl)methyl]piperidine
CID 10682872
4-phenyl-1-(4-phenylbut-3-ynyl)piperidine
CID 18427959
[1-[4-(4-chlorophenyl)but-3-ynyl]piperidin-4-yl] N-methylcarbamate
CID 91013339
4-benzyl-1-(2-methylsulfanylethyl)piperidine
CID 112796308
4-benzyl-1-[(3-chlorophenyl)methyl]piperidine
CID 785748
5-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-2H-benzotriazole
CID 10640185
4-(4-benzylpiperidin-1-yl)but-2-yn-1-ol
CID 18621544
4-(4-benzylpiperidin-1-yl)but-2-yn-1-amine
CID 15329907
3-[(4-chlorophenyl)methyl]-1-methylpyrrolidine
CID 70566660

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[4-(4-chlorophenyl)but-3-ynyl]piperidine?
The IUPAC name of 4-benzyl-1-[4-(4-chlorophenyl)but-3-ynyl]piperidine (CID 10497194) is 4-benzyl-1-[4-(4-chlorophenyl)but-3-ynyl]piperidine.
What is the SMILES notation for 4-benzyl-1-[4-(4-chlorophenyl)but-3-ynyl]piperidine?
The canonical SMILES for 4-benzyl-1-[4-(4-chlorophenyl)but-3-ynyl]piperidine is Clc1ccc(C#CCCN2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-benzyl-1-[4-(4-chlorophenyl)but-3-ynyl]piperidine?
The InChIKey is VBQGLKVYZYVDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN/c23-22-11-9-19(10-12-22)6-4-5-15-24-16-13-21(14-17-24)18-20-7-2-1-3-8-20/h1-3,7-12,21H,5,13-18H2.
What are the key properties of 4-benzyl-1-[4-(4-chlorophenyl)but-3-ynyl]piperidine?
4-benzyl-1-[4-(4-chlorophenyl)but-3-ynyl]piperidine has a molecular weight of 337.89 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[4-(4-chlorophenyl)but-3-ynyl]piperidine is sourced from PubChem (CID 10497194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).