2-[2-(4-methoxyphenyl)ethyl]-6-phenyl-2-azabicyclo[2.2.2]octane

C22H27NO — CID 86065851

IUPAC2-[2-(4-methoxyphenyl)ethyl]-6-phenyl-2-azabicyclo[2.2.2]octane
SMILESCOc1ccc(CCN2CC3CCC2C(c2ccccc2)C3)cc1
InChIInChI=1S/C22H27NO/c1-24-20-10-7-17(8-11-20)13-14-23-16-18-9-12-22(23)21(15-18)19-5-3-2-4-6-19/h2-8,10-11,18,21-22H,9,12-16H2,1H3
InChIKeyUVYGLVGTXGNLDG-UHFFFAOYSA-N
MW321.46 g/mol
LogP4.51
Rot. Bonds5

About 2-[2-(4-methoxyphenyl)ethyl]-6-phenyl-2-azabicyclo[2.2.2]octane

2-[2-(4-methoxyphenyl)ethyl]-6-phenyl-2-azabicyclo[2.2.2]octane (PubChem CID 86065851) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)ethyl]-6-phenyl-2-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)ethyl]-6-phenyl-2-azabicyclo[2.2.2]octane
PubChem CID86065851
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name2-[2-(4-methoxyphenyl)ethyl]-6-phenyl-2-azabicyclo[2.2.2]octane
SMILESCOc1ccc(CCN2CC3CCC2C(c2ccccc2)C3)cc1
InChIInChI=1S/C22H27NO/c1-24-20-10-7-17(8-11-20)13-14-23-16-18-9-12-22(23)21(15-18)19-5-3-2-4-6-19/h2-8,10-11,18,21-22H,9,12-16H2,1H3
InChIKeyUVYGLVGTXGNLDG-UHFFFAOYSA-N
XLogP4.51
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)ethyl]-6-phenyl-2-azabicyclo[2.2.2]octane?
The IUPAC name of 2-[2-(4-methoxyphenyl)ethyl]-6-phenyl-2-azabicyclo[2.2.2]octane (CID 86065851) is 2-[2-(4-methoxyphenyl)ethyl]-6-phenyl-2-azabicyclo[2.2.2]octane.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)ethyl]-6-phenyl-2-azabicyclo[2.2.2]octane?
The canonical SMILES for 2-[2-(4-methoxyphenyl)ethyl]-6-phenyl-2-azabicyclo[2.2.2]octane is COc1ccc(CCN2CC3CCC2C(c2ccccc2)C3)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)ethyl]-6-phenyl-2-azabicyclo[2.2.2]octane?
The InChIKey is UVYGLVGTXGNLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO/c1-24-20-10-7-17(8-11-20)13-14-23-16-18-9-12-22(23)21(15-18)19-5-3-2-4-6-19/h2-8,10-11,18,21-22H,9,12-16H2,1H3.
What are the key properties of 2-[2-(4-methoxyphenyl)ethyl]-6-phenyl-2-azabicyclo[2.2.2]octane?
2-[2-(4-methoxyphenyl)ethyl]-6-phenyl-2-azabicyclo[2.2.2]octane has a molecular weight of 321.46 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)ethyl]-6-phenyl-2-azabicyclo[2.2.2]octane is sourced from PubChem (CID 86065851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).