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

C22H23NO2 — CID 44584864

IUPAC3-[2-(4-phenylmethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESOC1(C#Cc2ccc(OCc3ccccc3)cc2)CN2CCC1CC2
InChIInChI=1S/C22H23NO2/c24-22(17-23-14-11-20(22)12-15-23)13-10-18-6-8-21(9-7-18)25-16-19-4-2-1-3-5-19/h1-9,20,24H,11-12,14-17H2
InChIKeyYFCLBTGNURKPPX-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.07
Rot. Bonds3

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

3-[2-(4-phenylmethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 44584864) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 3-[2-(4-phenylmethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name3-[2-(4-phenylmethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID44584864
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name3-[2-(4-phenylmethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESOC1(C#Cc2ccc(OCc3ccccc3)cc2)CN2CCC1CC2
InChIInChI=1S/C22H23NO2/c24-22(17-23-14-11-20(22)12-15-23)13-10-18-6-8-21(9-7-18)25-16-19-4-2-1-3-5-19/h1-9,20,24H,11-12,14-17H2
InChIKeyYFCLBTGNURKPPX-UHFFFAOYSA-N
XLogP3.07
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-(4-phenylmethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol with MolForge

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Related Compounds

4-[Hydroxy(diphenyl)methyl]-1-[3-(phenyloxy)propyl]-1-azoniabicyclo[2.2.2]octane Bromide
CID 11691949
4-[Hydroxy(diphenyl)methyl]-1-[2-(phenyloxy)ethyl]-1-azoniabicyclo[2.2.2]octane Bromide
CID 11705919
1-(3-{[4'-(3-Piperidinoprop-1-yn-1-yl)biphenyl-4-yl]oxy}propyl)piperidine
CID 23150257
1-[3-[4-[4-(2-Piperidin-1-ylethoxy)phenyl]phenoxy]propyl]piperidine
CID 73346060
1-[3-[4-[4-(4-Piperidin-1-ylbutoxy)phenyl]phenoxy]propyl]piperidine
CID 73347592
4-[(E)-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]prop-1-enyl]phenol
CID 127030255
4-[Hydroxy(diphenyl)methyl]-1-[4-(phenyloxy)butyl]-1-azoniabicyclo[2.2.2]octane Bromide
CID 11692149
3-(Biphenyl-4-yloxymethyl)-1-aza-bicyclo[2.2.2]octan-3-ol
CID 44331917
3-[2-(4-Phenylmethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]oct-2-ene
CID 44450565
1-{3-[4-(4-Hydroxybut-1-yn-1-yl)phenoxy]propyl}piperidine
CID 57672010
{2-[(3-Phenylprop-2-ynyl)piperidyl]ethoxy}benzene, bromide
CID 18528359
{1-[2-(4-Benzyl-phenoxy)-ethyl]-piperidin-4-yl}-methanol
CID 44342457

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-phenylmethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of 3-[2-(4-phenylmethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (CID 44584864) is 3-[2-(4-phenylmethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for 3-[2-(4-phenylmethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for 3-[2-(4-phenylmethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is OC1(C#Cc2ccc(OCc3ccccc3)cc2)CN2CCC1CC2.
What is the InChIKey of 3-[2-(4-phenylmethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is YFCLBTGNURKPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2/c24-22(17-23-14-11-20(22)12-15-23)13-10-18-6-8-21(9-7-18)25-16-19-4-2-1-3-5-19/h1-9,20,24H,11-12,14-17H2.
What are the key properties of 3-[2-(4-phenylmethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
3-[2-(4-phenylmethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 333.43 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-phenylmethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 44584864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).