1-[4-[4-(3-methyl-1-phenoxybutyl)phenyl]but-3-ynyl]piperidine

C26H33NO — CID 91361024

IUPAC1-[4-[4-(3-methyl-1-phenoxybutyl)phenyl]but-3-ynyl]piperidine
SMILESCC(C)CC(Oc1ccccc1)c1ccc(C#CCCN2CCCCC2)cc1
InChIInChI=1S/C26H33NO/c1-22(2)21-26(28-25-12-5-3-6-13-25)24-16-14-23(15-17-24)11-7-10-20-27-18-8-4-9-19-27/h3,5-6,12-17,22,26H,4,8-10,18-21H2,1-2H3
InChIKeyDNNLHDBPGLWQGX-UHFFFAOYSA-N
MW375.56 g/mol
LogP6.08
Rot. Bonds7

About 1-[4-[4-(3-methyl-1-phenoxybutyl)phenyl]but-3-ynyl]piperidine

1-[4-[4-(3-methyl-1-phenoxybutyl)phenyl]but-3-ynyl]piperidine (PubChem CID 91361024) has the molecular formula C26H33NO and a molecular weight of 375.56 g/mol. Its IUPAC name is 1-[4-[4-(3-methyl-1-phenoxybutyl)phenyl]but-3-ynyl]piperidine.

Molecular Properties

Compound Name1-[4-[4-(3-methyl-1-phenoxybutyl)phenyl]but-3-ynyl]piperidine
PubChem CID91361024
Molecular FormulaC26H33NO
Molecular Weight375.56 g/mol
Exact Mass375.26
IUPAC Name1-[4-[4-(3-methyl-1-phenoxybutyl)phenyl]but-3-ynyl]piperidine
SMILESCC(C)CC(Oc1ccccc1)c1ccc(C#CCCN2CCCCC2)cc1
InChIInChI=1S/C26H33NO/c1-22(2)21-26(28-25-12-5-3-6-13-25)24-16-14-23(15-17-24)11-7-10-20-27-18-8-4-9-19-27/h3,5-6,12-17,22,26H,4,8-10,18-21H2,1-2H3
InChIKeyDNNLHDBPGLWQGX-UHFFFAOYSA-N
XLogP6.08
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.56
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-[4-(3-methyl-1-phenoxybutyl)phenyl]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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-methyl-1-phenoxybutyl)phenyl]but-3-ynyl]piperidine?
The IUPAC name of 1-[4-[4-(3-methyl-1-phenoxybutyl)phenyl]but-3-ynyl]piperidine (CID 91361024) is 1-[4-[4-(3-methyl-1-phenoxybutyl)phenyl]but-3-ynyl]piperidine.
What is the SMILES notation for 1-[4-[4-(3-methyl-1-phenoxybutyl)phenyl]but-3-ynyl]piperidine?
The canonical SMILES for 1-[4-[4-(3-methyl-1-phenoxybutyl)phenyl]but-3-ynyl]piperidine is CC(C)CC(Oc1ccccc1)c1ccc(C#CCCN2CCCCC2)cc1.
What is the InChIKey of 1-[4-[4-(3-methyl-1-phenoxybutyl)phenyl]but-3-ynyl]piperidine?
The InChIKey is DNNLHDBPGLWQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO/c1-22(2)21-26(28-25-12-5-3-6-13-25)24-16-14-23(15-17-24)11-7-10-20-27-18-8-4-9-19-27/h3,5-6,12-17,22,26H,4,8-10,18-21H2,1-2H3.
What are the key properties of 1-[4-[4-(3-methyl-1-phenoxybutyl)phenyl]but-3-ynyl]piperidine?
1-[4-[4-(3-methyl-1-phenoxybutyl)phenyl]but-3-ynyl]piperidine has a molecular weight of 375.56 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-methyl-1-phenoxybutyl)phenyl]but-3-ynyl]piperidine is sourced from PubChem (CID 91361024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).