3-(5-ethyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane

C14H27N3 — CID 54973083

IUPAC3-(5-ethyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane
SMILESCCC1CCN(C2CN3CCC2CC3)CCN1
InChIInChI=1S/C14H27N3/c1-2-13-5-9-17(10-6-15-13)14-11-16-7-3-12(14)4-8-16/h12-15H,2-11H2,1H3
InChIKeyBBWHMXNULFWDMO-UHFFFAOYSA-N
MW237.39 g/mol
LogP1.15
Rot. Bonds2

About 3-(5-ethyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane

3-(5-ethyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane (PubChem CID 54973083) has the molecular formula C14H27N3 and a molecular weight of 237.39 g/mol. Its IUPAC name is 3-(5-ethyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-(5-ethyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane
PubChem CID54973083
Molecular FormulaC14H27N3
Molecular Weight237.39 g/mol
Exact Mass237.22
IUPAC Name3-(5-ethyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane
SMILESCCC1CCN(C2CN3CCC2CC3)CCN1
InChIInChI=1S/C14H27N3/c1-2-13-5-9-17(10-6-15-13)14-11-16-7-3-12(14)4-8-16/h12-15H,2-11H2,1H3
InChIKeyBBWHMXNULFWDMO-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

Analyze 3-(5-ethyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-(5-ethyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane (CID 54973083) is 3-(5-ethyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-(5-ethyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-(5-ethyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane is CCC1CCN(C2CN3CCC2CC3)CCN1.
What is the InChIKey of 3-(5-ethyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane?
The InChIKey is BBWHMXNULFWDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3/c1-2-13-5-9-17(10-6-15-13)14-11-16-7-3-12(14)4-8-16/h12-15H,2-11H2,1H3.
What are the key properties of 3-(5-ethyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane?
3-(5-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-(5-ethyl-1,4-diazepan-1-yl)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 54973083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).