3-[2-[4-(2-methoxyethoxymethyl)phenyl]ethynyl]-1-azabicyclo[2.2.2]octane

C19H25NO2 — CID 140968548

IUPAC3-[2-[4-(2-methoxyethoxymethyl)phenyl]ethynyl]-1-azabicyclo[2.2.2]octane
SMILESCOCCOCc1ccc(C#CC2CN3CCC2CC3)cc1
InChIInChI=1S/C19H25NO2/c1-21-12-13-22-15-17-4-2-16(3-5-17)6-7-19-14-20-10-8-18(19)9-11-20/h2-5,18-19H,8-15H2,1H3
InChIKeyDEOXQKKOWNBLCD-UHFFFAOYSA-N
MW299.41 g/mol
LogP2.54
Rot. Bonds5

About 3-[2-[4-(2-methoxyethoxymethyl)phenyl]ethynyl]-1-azabicyclo[2.2.2]octane

3-[2-[4-(2-methoxyethoxymethyl)phenyl]ethynyl]-1-azabicyclo[2.2.2]octane (PubChem CID 140968548) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is 3-[2-[4-(2-methoxyethoxymethyl)phenyl]ethynyl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-[2-[4-(2-methoxyethoxymethyl)phenyl]ethynyl]-1-azabicyclo[2.2.2]octane
PubChem CID140968548
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name3-[2-[4-(2-methoxyethoxymethyl)phenyl]ethynyl]-1-azabicyclo[2.2.2]octane
SMILESCOCCOCc1ccc(C#CC2CN3CCC2CC3)cc1
InChIInChI=1S/C19H25NO2/c1-21-12-13-22-15-17-4-2-16(3-5-17)6-7-19-14-20-10-8-18(19)9-11-20/h2-5,18-19H,8-15H2,1H3
InChIKeyDEOXQKKOWNBLCD-UHFFFAOYSA-N
XLogP2.54
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.54
H-Bond Donors ≤ 50
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-(2-methoxyethoxymethyl)phenyl]ethynyl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-[2-[4-(2-methoxyethoxymethyl)phenyl]ethynyl]-1-azabicyclo[2.2.2]octane (CID 140968548) is 3-[2-[4-(2-methoxyethoxymethyl)phenyl]ethynyl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-[2-[4-(2-methoxyethoxymethyl)phenyl]ethynyl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-[2-[4-(2-methoxyethoxymethyl)phenyl]ethynyl]-1-azabicyclo[2.2.2]octane is COCCOCc1ccc(C#CC2CN3CCC2CC3)cc1.
What is the InChIKey of 3-[2-[4-(2-methoxyethoxymethyl)phenyl]ethynyl]-1-azabicyclo[2.2.2]octane?
The InChIKey is DEOXQKKOWNBLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2/c1-21-12-13-22-15-17-4-2-16(3-5-17)6-7-19-14-20-10-8-18(19)9-11-20/h2-5,18-19H,8-15H2,1H3.
What are the key properties of 3-[2-[4-(2-methoxyethoxymethyl)phenyl]ethynyl]-1-azabicyclo[2.2.2]octane?
3-[2-[4-(2-methoxyethoxymethyl)phenyl]ethynyl]-1-azabicyclo[2.2.2]octane has a molecular weight of 299.41 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-methoxyethoxymethyl)phenyl]ethynyl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 140968548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).