3-(3-ethyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane

C14H27N3 — CID 64944868

IUPAC3-(3-ethyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane
SMILESCCC1CN(C2CN3CCC2CC3)CCCN1
InChIInChI=1S/C14H27N3/c1-2-13-10-17(7-3-6-15-13)14-11-16-8-4-12(14)5-9-16/h12-15H,2-11H2,1H3
InChIKeyFBEUXQGCXPHZMP-UHFFFAOYSA-N
MW237.39 g/mol
LogP1.15
Rot. Bonds2

About 3-(3-ethyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane

3-(3-ethyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane (PubChem CID 64944868) has the molecular formula C14H27N3 and a molecular weight of 237.39 g/mol. Its IUPAC name is 3-(3-ethyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-(3-ethyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane
PubChem CID64944868
Molecular FormulaC14H27N3
Molecular Weight237.39 g/mol
Exact Mass237.22
IUPAC Name3-(3-ethyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane
SMILESCCC1CN(C2CN3CCC2CC3)CCCN1
InChIInChI=1S/C14H27N3/c1-2-13-10-17(7-3-6-15-13)14-11-16-8-4-12(14)5-9-16/h12-15H,2-11H2,1H3
InChIKeyFBEUXQGCXPHZMP-UHFFFAOYSA-N
XLogP1.15
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(2-methylpropyl)-1,4-diazepan-1-yl]-1-azabicyclo[2.2.2]octane
CID 64944670
3-(5-ethyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane
CID 54973083
3-(3-tert-butyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane
CID 64945073
3-ethyl-1-(4-methylcycloheptyl)-1,4-diazepane
CID 114102096
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-ethylpiperidin-4-amine
CID 81458352
ethane;3-piperazin-1-yl-1-azabicyclo[2.2.2]octane
CID 143122272
3-ethyl-1-methyl-1,4-diazepane;dihydrochloride
CID 91647799
3-ethyl-1-pentan-3-yl-1,4-diazepane
CID 64943503
1-(cyclopropylmethyl)-3-ethyl-1,4-diazepane
CID 64872296
1-(2-cyclopropyloxolan-3-yl)-3-propyl-1,4-diazepane
CID 114120371
(8aS)-3-ethyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazine
CID 166931143
1-(cyclobutylmethyl)-3-ethyl-1,4-diazepane
CID 64942557

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-(3-ethyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane (CID 64944868) is 3-(3-ethyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-(3-ethyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-(3-ethyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane is CCC1CN(C2CN3CCC2CC3)CCCN1.
What is the InChIKey of 3-(3-ethyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane?
The InChIKey is FBEUXQGCXPHZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3/c1-2-13-10-17(7-3-6-15-13)14-11-16-8-4-12(14)5-9-16/h12-15H,2-11H2,1H3.
What are the key properties of 3-(3-ethyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane?
3-(3-ethyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane has a molecular weight of 237.39 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 64944868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).