2-[2-(4-benzylphenoxy)ethyl]-2-azabicyclo[2.2.2]oct-5-ene

C22H25NO — CID 23553331

IUPAC2-[2-(4-benzylphenoxy)ethyl]-2-azabicyclo[2.2.2]oct-5-ene
SMILESC1=CC2CCC1CN2CCOc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C22H25NO/c1-2-4-18(5-3-1)16-19-8-12-22(13-9-19)24-15-14-23-17-20-6-10-21(23)11-7-20/h1-6,8-10,12-13,20-21H,7,11,14-17H2
InChIKeyNMUGFBLMEOSJGP-UHFFFAOYSA-N
MW319.45 g/mol
LogP4.31
Rot. Bonds6

About 2-[2-(4-benzylphenoxy)ethyl]-2-azabicyclo[2.2.2]oct-5-ene

2-[2-(4-benzylphenoxy)ethyl]-2-azabicyclo[2.2.2]oct-5-ene (PubChem CID 23553331) has the molecular formula C22H25NO and a molecular weight of 319.45 g/mol. Its IUPAC name is 2-[2-(4-benzylphenoxy)ethyl]-2-azabicyclo[2.2.2]oct-5-ene.

Molecular Properties

Compound Name2-[2-(4-benzylphenoxy)ethyl]-2-azabicyclo[2.2.2]oct-5-ene
PubChem CID23553331
Molecular FormulaC22H25NO
Molecular Weight319.45 g/mol
Exact Mass319.19
IUPAC Name2-[2-(4-benzylphenoxy)ethyl]-2-azabicyclo[2.2.2]oct-5-ene
SMILESC1=CC2CCC1CN2CCOc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C22H25NO/c1-2-4-18(5-3-1)16-19-8-12-22(13-9-19)24-15-14-23-17-20-6-10-21(23)11-7-20/h1-6,8-10,12-13,20-21H,7,11,14-17H2
InChIKeyNMUGFBLMEOSJGP-UHFFFAOYSA-N
XLogP4.31
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzylphenoxy)ethyl]-2-azabicyclo[2.2.2]oct-5-ene?
The IUPAC name of 2-[2-(4-benzylphenoxy)ethyl]-2-azabicyclo[2.2.2]oct-5-ene (CID 23553331) is 2-[2-(4-benzylphenoxy)ethyl]-2-azabicyclo[2.2.2]oct-5-ene.
What is the SMILES notation for 2-[2-(4-benzylphenoxy)ethyl]-2-azabicyclo[2.2.2]oct-5-ene?
The canonical SMILES for 2-[2-(4-benzylphenoxy)ethyl]-2-azabicyclo[2.2.2]oct-5-ene is C1=CC2CCC1CN2CCOc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of 2-[2-(4-benzylphenoxy)ethyl]-2-azabicyclo[2.2.2]oct-5-ene?
The InChIKey is NMUGFBLMEOSJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO/c1-2-4-18(5-3-1)16-19-8-12-22(13-9-19)24-15-14-23-17-20-6-10-21(23)11-7-20/h1-6,8-10,12-13,20-21H,7,11,14-17H2.
What are the key properties of 2-[2-(4-benzylphenoxy)ethyl]-2-azabicyclo[2.2.2]oct-5-ene?
2-[2-(4-benzylphenoxy)ethyl]-2-azabicyclo[2.2.2]oct-5-ene has a molecular weight of 319.45 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzylphenoxy)ethyl]-2-azabicyclo[2.2.2]oct-5-ene is sourced from PubChem (CID 23553331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).