1-[4-(4-methoxyphenyl)buta-1,3-diynyl]piperidine

C16H17NO — CID 15716418

IUPAC1-[4-(4-methoxyphenyl)buta-1,3-diynyl]piperidine
SMILESCOc1ccc(C#CC#CN2CCCCC2)cc1
InChIInChI=1S/C16H17NO/c1-18-16-10-8-15(9-11-16)7-3-6-14-17-12-4-2-5-13-17/h8-11H,2,4-5,12-13H2,1H3
InChIKeyLOUKSUREDXOGHK-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.49
Rot. Bonds1

About 1-[4-(4-methoxyphenyl)buta-1,3-diynyl]piperidine

1-[4-(4-methoxyphenyl)buta-1,3-diynyl]piperidine (PubChem CID 15716418) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)buta-1,3-diynyl]piperidine.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)buta-1,3-diynyl]piperidine
PubChem CID15716418
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name1-[4-(4-methoxyphenyl)buta-1,3-diynyl]piperidine
SMILESCOc1ccc(C#CC#CN2CCCCC2)cc1
InChIInChI=1S/C16H17NO/c1-18-16-10-8-15(9-11-16)7-3-6-14-17-12-4-2-5-13-17/h8-11H,2,4-5,12-13H2,1H3
InChIKeyLOUKSUREDXOGHK-UHFFFAOYSA-N
XLogP2.49
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)buta-1,3-diynyl]piperidine?
The IUPAC name of 1-[4-(4-methoxyphenyl)buta-1,3-diynyl]piperidine (CID 15716418) is 1-[4-(4-methoxyphenyl)buta-1,3-diynyl]piperidine.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)buta-1,3-diynyl]piperidine?
The canonical SMILES for 1-[4-(4-methoxyphenyl)buta-1,3-diynyl]piperidine is COc1ccc(C#CC#CN2CCCCC2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)buta-1,3-diynyl]piperidine?
The InChIKey is LOUKSUREDXOGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO/c1-18-16-10-8-15(9-11-16)7-3-6-14-17-12-4-2-5-13-17/h8-11H,2,4-5,12-13H2,1H3.
What are the key properties of 1-[4-(4-methoxyphenyl)buta-1,3-diynyl]piperidine?
1-[4-(4-methoxyphenyl)buta-1,3-diynyl]piperidine has a molecular weight of 239.32 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)buta-1,3-diynyl]piperidine is sourced from PubChem (CID 15716418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).