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

C22H24ClN — CID 10854469

IUPAC4-benzyl-1-[4-(3-chlorophenyl)but-3-ynyl]piperidine
SMILESClc1cccc(C#CCCN2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H24ClN/c23-22-11-6-10-20(18-22)9-4-5-14-24-15-12-21(13-16-24)17-19-7-2-1-3-8-19/h1-3,6-8,10-11,18,21H,5,12-17H2
InChIKeyQZCFWXKDDJAIKH-UHFFFAOYSA-N
MW337.89 g/mol
LogP5.04
Rot. Bonds4

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

4-benzyl-1-[4-(3-chlorophenyl)but-3-ynyl]piperidine (PubChem CID 10854469) has the molecular formula C22H24ClN and a molecular weight of 337.89 g/mol. Its IUPAC name is 4-benzyl-1-[4-(3-chlorophenyl)but-3-ynyl]piperidine.

Molecular Properties

Compound Name4-benzyl-1-[4-(3-chlorophenyl)but-3-ynyl]piperidine
PubChem CID10854469
Molecular FormulaC22H24ClN
Molecular Weight337.89 g/mol
Exact Mass337.16
IUPAC Name4-benzyl-1-[4-(3-chlorophenyl)but-3-ynyl]piperidine
SMILESClc1cccc(C#CCCN2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H24ClN/c23-22-11-6-10-20(18-22)9-4-5-14-24-15-12-21(13-16-24)17-19-7-2-1-3-8-19/h1-3,6-8,10-11,18,21H,5,12-17H2
InChIKeyQZCFWXKDDJAIKH-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'}

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Related Compounds

(3S,4S)-4-(4-Chlorophenyl)-1-methyl-3-propylpiperidine
CID 9837874
4-(4-Chlorophenyl)-1-propylpiperidine
CID 70686262
1-Benzyl-4-(3-chlorobenzyl)piperazine
CID 765219
(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-2-(2-phenylethynyl)-8-azabicyclo[3.2.1]octane;hydrochloride
CID 44576867
(3R,4S)-4-(4-Chloro-phenyl)-1-methyl-3-propyl-piperidine
CID 10682211
4-(4-Chloro-phenyl)-1-(4-phenyl-butyl)-1,2,3,6-tetrahydro-pyridine
CID 18790204
4-[2-(4-Chlorophenyl)ethyl]-1-prop-2-ynylpiperidine
CID 134366910
4-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]-1-prop-2-ynylpiperidine
CID 134385638
4-[(E)-2-(4-chlorophenyl)ethenyl]-1-prop-2-ynylpiperidine
CID 134385650
1-(4-Chlorobenzyl)-4-phenylpiperidine
CID 3780175
4-Benzyl-1-(3-chlorobenzyl)piperidine
CID 785748
4-Benzyl-1-(2-chlorobenzyl)piperidine
CID 1377195

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[4-(3-chlorophenyl)but-3-ynyl]piperidine?
The IUPAC name of 4-benzyl-1-[4-(3-chlorophenyl)but-3-ynyl]piperidine (CID 10854469) is 4-benzyl-1-[4-(3-chlorophenyl)but-3-ynyl]piperidine.
What is the SMILES notation for 4-benzyl-1-[4-(3-chlorophenyl)but-3-ynyl]piperidine?
The canonical SMILES for 4-benzyl-1-[4-(3-chlorophenyl)but-3-ynyl]piperidine is Clc1cccc(C#CCCN2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of 4-benzyl-1-[4-(3-chlorophenyl)but-3-ynyl]piperidine?
The InChIKey is QZCFWXKDDJAIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN/c23-22-11-6-10-20(18-22)9-4-5-14-24-15-12-21(13-16-24)17-19-7-2-1-3-8-19/h1-3,6-8,10-11,18,21H,5,12-17H2.
What are the key properties of 4-benzyl-1-[4-(3-chlorophenyl)but-3-ynyl]piperidine?
4-benzyl-1-[4-(3-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-(3-chlorophenyl)but-3-ynyl]piperidine is sourced from PubChem (CID 10854469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).