(2Z,4S,5R)-5-ethyl-2-(pyridin-4-ylmethylidene)-1-azabicyclo[2.2.2]octane

C15H20N2 — CID 122399448

IUPAC(2Z,4S,5R)-5-ethyl-2-(pyridin-4-ylmethylidene)-1-azabicyclo[2.2.2]octane
SMILESCC[C@H]1CN2CC[C@H]1C/C2=C/c1ccncc1
InChIInChI=1S/C15H20N2/c1-2-13-11-17-8-5-14(13)10-15(17)9-12-3-6-16-7-4-12/h3-4,6-7,9,13-14H,2,5,8,10-11H2,1H3/b15-9-/t13-,14-/m0/s1
InChIKeyJBVZWUXERSALAN-DDBGXBMASA-N
MW228.34 g/mol
LogP3.17
Rot. Bonds2

About (2Z,4S,5R)-5-ethyl-2-(pyridin-4-ylmethylidene)-1-azabicyclo[2.2.2]octane

(2Z,4S,5R)-5-ethyl-2-(pyridin-4-ylmethylidene)-1-azabicyclo[2.2.2]octane (PubChem CID 122399448) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is (2Z,4S,5R)-5-ethyl-2-(pyridin-4-ylmethylidene)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(2Z,4S,5R)-5-ethyl-2-(pyridin-4-ylmethylidene)-1-azabicyclo[2.2.2]octane
PubChem CID122399448
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC Name(2Z,4S,5R)-5-ethyl-2-(pyridin-4-ylmethylidene)-1-azabicyclo[2.2.2]octane
SMILESCC[C@H]1CN2CC[C@H]1C/C2=C/c1ccncc1
InChIInChI=1S/C15H20N2/c1-2-13-11-17-8-5-14(13)10-15(17)9-12-3-6-16-7-4-12/h3-4,6-7,9,13-14H,2,5,8,10-11H2,1H3/b15-9-/t13-,14-/m0/s1
InChIKeyJBVZWUXERSALAN-DDBGXBMASA-N
XLogP3.17
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Paraquat dichloride
CID 15938
Pheniramine
CID 4761
Paraquat
CID 15939
Azatadine
CID 19861
5-Ethyl-2-methylpyridine
CID 7728
2,4-Dimethylpyridine
CID 7936
3-Ethylpyridine
CID 10823
4,4'-Bipyridine
CID 11107
2,3-Lutidine
CID 11420
3-Ethyl-4-methylpyridine
CID 68254
3-Isobutyl pyridine
CID 61715
2-Methyl-5-vinylpyridine
CID 8817

Frequently Asked Questions

What is the IUPAC name of (2Z,4S,5R)-5-ethyl-2-(pyridin-4-ylmethylidene)-1-azabicyclo[2.2.2]octane?
The IUPAC name of (2Z,4S,5R)-5-ethyl-2-(pyridin-4-ylmethylidene)-1-azabicyclo[2.2.2]octane (CID 122399448) is (2Z,4S,5R)-5-ethyl-2-(pyridin-4-ylmethylidene)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (2Z,4S,5R)-5-ethyl-2-(pyridin-4-ylmethylidene)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (2Z,4S,5R)-5-ethyl-2-(pyridin-4-ylmethylidene)-1-azabicyclo[2.2.2]octane is CC[C@H]1CN2CC[C@H]1C/C2=C/c1ccncc1.
What is the InChIKey of (2Z,4S,5R)-5-ethyl-2-(pyridin-4-ylmethylidene)-1-azabicyclo[2.2.2]octane?
The InChIKey is JBVZWUXERSALAN-DDBGXBMASA-N. The full InChI is InChI=1S/C15H20N2/c1-2-13-11-17-8-5-14(13)10-15(17)9-12-3-6-16-7-4-12/h3-4,6-7,9,13-14H,2,5,8,10-11H2,1H3/b15-9-/t13-,14-/m0/s1.
What are the key properties of (2Z,4S,5R)-5-ethyl-2-(pyridin-4-ylmethylidene)-1-azabicyclo[2.2.2]octane?
(2Z,4S,5R)-5-ethyl-2-(pyridin-4-ylmethylidene)-1-azabicyclo[2.2.2]octane has a molecular weight of 228.34 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4S,5R)-5-ethyl-2-(pyridin-4-ylmethylidene)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 122399448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).