3-[2-(4-hexoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

C21H29NO2 — CID 44584866

IUPAC3-[2-(4-hexoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESCCCCCCOc1ccc(C#CC2(O)CN3CCC2CC3)cc1
InChIInChI=1S/C21H29NO2/c1-2-3-4-5-16-24-20-8-6-18(7-9-20)10-13-21(23)17-22-14-11-19(21)12-15-22/h6-9,19,23H,2-5,11-12,14-17H2,1H3
InChIKeyUISCOYCZAUQYBW-UHFFFAOYSA-N
MW327.47 g/mol
LogP3.45
Rot. Bonds6

About 3-[2-(4-hexoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

3-[2-(4-hexoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 44584866) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 3-[2-(4-hexoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name3-[2-(4-hexoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID44584866
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name3-[2-(4-hexoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESCCCCCCOc1ccc(C#CC2(O)CN3CCC2CC3)cc1
InChIInChI=1S/C21H29NO2/c1-2-3-4-5-16-24-20-8-6-18(7-9-20)10-13-21(23)17-22-14-11-19(21)12-15-22/h6-9,19,23H,2-5,11-12,14-17H2,1H3
InChIKeyUISCOYCZAUQYBW-UHFFFAOYSA-N
XLogP3.45
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-hexoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of 3-[2-(4-hexoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (CID 44584866) is 3-[2-(4-hexoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for 3-[2-(4-hexoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for 3-[2-(4-hexoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is CCCCCCOc1ccc(C#CC2(O)CN3CCC2CC3)cc1.
What is the InChIKey of 3-[2-(4-hexoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is UISCOYCZAUQYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-2-3-4-5-16-24-20-8-6-18(7-9-20)10-13-21(23)17-22-14-11-19(21)12-15-22/h6-9,19,23H,2-5,11-12,14-17H2,1H3.
What are the key properties of 3-[2-(4-hexoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
3-[2-(4-hexoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 327.47 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-hexoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 44584866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).