3-(3-ethyl-2H-imidazol-1-yl)-1-azabicyclo[2.2.2]octane

C12H21N3 — CID 57251920

IUPAC3-(3-ethyl-2H-imidazol-1-yl)-1-azabicyclo[2.2.2]octane
SMILESCCN1C=CN(C2CN3CCC2CC3)C1
InChIInChI=1S/C12H21N3/c1-2-13-7-8-15(10-13)12-9-14-5-3-11(12)4-6-14/h7-8,11-12H,2-6,9-10H2,1H3
InChIKeyYYRBHFGKZBKNPH-UHFFFAOYSA-N
MW207.32 g/mol
LogP1.15
Rot. Bonds2

About 3-(3-ethyl-2H-imidazol-1-yl)-1-azabicyclo[2.2.2]octane

3-(3-ethyl-2H-imidazol-1-yl)-1-azabicyclo[2.2.2]octane (PubChem CID 57251920) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is 3-(3-ethyl-2H-imidazol-1-yl)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-(3-ethyl-2H-imidazol-1-yl)-1-azabicyclo[2.2.2]octane
PubChem CID57251920
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Name3-(3-ethyl-2H-imidazol-1-yl)-1-azabicyclo[2.2.2]octane
SMILESCCN1C=CN(C2CN3CCC2CC3)C1
InChIInChI=1S/C12H21N3/c1-2-13-7-8-15(10-13)12-9-14-5-3-11(12)4-6-14/h7-8,11-12H,2-6,9-10H2,1H3
InChIKeyYYRBHFGKZBKNPH-UHFFFAOYSA-N
XLogP1.15
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-2H-imidazol-1-yl)-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-(3-ethyl-2H-imidazol-1-yl)-1-azabicyclo[2.2.2]octane (CID 57251920) is 3-(3-ethyl-2H-imidazol-1-yl)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-(3-ethyl-2H-imidazol-1-yl)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-(3-ethyl-2H-imidazol-1-yl)-1-azabicyclo[2.2.2]octane is CCN1C=CN(C2CN3CCC2CC3)C1.
What is the InChIKey of 3-(3-ethyl-2H-imidazol-1-yl)-1-azabicyclo[2.2.2]octane?
The InChIKey is YYRBHFGKZBKNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3/c1-2-13-7-8-15(10-13)12-9-14-5-3-11(12)4-6-14/h7-8,11-12H,2-6,9-10H2,1H3.
What are the key properties of 3-(3-ethyl-2H-imidazol-1-yl)-1-azabicyclo[2.2.2]octane?
3-(3-ethyl-2H-imidazol-1-yl)-1-azabicyclo[2.2.2]octane has a molecular weight of 207.32 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-2H-imidazol-1-yl)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 57251920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).