2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-ethylazepane

C17H31NO2 — CID 79911719

IUPAC2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-ethylazepane
SMILESCCC1(C2CCOC3(CCOCC3)C2)CCCCCN1
InChIInChI=1S/C17H31NO2/c1-2-17(7-4-3-5-10-18-17)15-6-11-20-16(14-15)8-12-19-13-9-16/h15,18H,2-14H2,1H3
InChIKeyBBPXEBHATVUHGC-UHFFFAOYSA-N
MW281.44 g/mol
LogP3.27
Rot. Bonds2

About 2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-ethylazepane

2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-ethylazepane (PubChem CID 79911719) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-ethylazepane.

Molecular Properties

Compound Name2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-ethylazepane
PubChem CID79911719
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-ethylazepane
SMILESCCC1(C2CCOC3(CCOCC3)C2)CCCCCN1
InChIInChI=1S/C17H31NO2/c1-2-17(7-4-3-5-10-18-17)15-6-11-20-16(14-15)8-12-19-13-9-16/h15,18H,2-14H2,1H3
InChIKeyBBPXEBHATVUHGC-UHFFFAOYSA-N
XLogP3.27
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-ethylazepane with MolForge

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

Launch Full Analysis

Related Compounds

1-(1,9-dioxaspiro[5.5]undecan-4-yl)cyclopentan-1-amine
CID 79912406
7a-ethyl-1,2,3,4,4a,5,6,7-octahydrocyclopenta[b]pyridine
CID 83680079
2-ethyl-2-(oxolan-2-yl)piperidine
CID 117271216
4-(1,9-dioxaspiro[5.5]undecan-4-yl)-1-ethylpiperidin-4-ol
CID 79900930
1-(1-oxaspiro[5.5]undecan-4-yl)cyclohexan-1-ol
CID 79900915
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-4,4-dimethylcyclohexan-1-ol
CID 79912494
2-methyl-2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)azepane
CID 79912308
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-methylcyclohexan-1-ol
CID 79901774
2-cyclopropyl-2-(2-methylpentyl)azepane
CID 79116467
2-ethyl-4-(1-oxaspiro[5.5]undecan-4-yl)oxan-4-ol
CID 79912831
2-cyclohexyl-2-propylazepane
CID 79119253
2-cyclopentyl-2-propylazepane
CID 79118759

Frequently Asked Questions

What is the IUPAC name of 2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-ethylazepane?
The IUPAC name of 2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-ethylazepane (CID 79911719) is 2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-ethylazepane.
What is the SMILES notation for 2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-ethylazepane?
The canonical SMILES for 2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-ethylazepane is CCC1(C2CCOC3(CCOCC3)C2)CCCCCN1.
What is the InChIKey of 2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-ethylazepane?
The InChIKey is BBPXEBHATVUHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2/c1-2-17(7-4-3-5-10-18-17)15-6-11-20-16(14-15)8-12-19-13-9-16/h15,18H,2-14H2,1H3.
What are the key properties of 2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-ethylazepane?
2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-ethylazepane has a molecular weight of 281.44 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-ethylazepane is sourced from PubChem (CID 79911719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).