2-[(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine

C17H25NO2 — CID 117440973

IUPAC2-[(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine
SMILESCCc1c(CC2CCCCN2)ccc2c1OCCCO2
InChIInChI=1S/C17H25NO2/c1-2-15-13(12-14-6-3-4-9-18-14)7-8-16-17(15)20-11-5-10-19-16/h7-8,14,18H,2-6,9-12H2,1H3
InChIKeyGVSCOBDFLYTVGJ-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.09
Rot. Bonds3

About 2-[(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine

2-[(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine (PubChem CID 117440973) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 2-[(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine.

Molecular Properties

Compound Name2-[(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine
PubChem CID117440973
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name2-[(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine
SMILESCCc1c(CC2CCCCN2)ccc2c1OCCCO2
InChIInChI=1S/C17H25NO2/c1-2-15-13(12-14-6-3-4-9-18-14)7-8-16-17(15)20-11-5-10-19-16/h7-8,14,18H,2-6,9-12H2,1H3
InChIKeyGVSCOBDFLYTVGJ-UHFFFAOYSA-N
XLogP3.09
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine 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

2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]pyrrolidine
CID 117422989
2-(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine
CID 117408174
2-[(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)methyl]piperidine
CID 117417353
5-(pyrrolidin-2-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117342288
8-fluoro-6-(piperidin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117451478
2-[(4-methylsulfanyl-1,3-benzodioxol-5-yl)methyl]piperidine
CID 117417930
2-[(4-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidine
CID 117351934
2-[[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]methyl]pyrrolidine
CID 117485440
2-[(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]pyrrolidine
CID 117497131
3-(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117343355
2-[(5-bromo-1,3-benzodioxol-4-yl)methyl]pyrrolidine
CID 117456926
2-[(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine
CID 117371404

Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine?
The IUPAC name of 2-[(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine (CID 117440973) is 2-[(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine.
What is the SMILES notation for 2-[(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine?
The canonical SMILES for 2-[(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine is CCc1c(CC2CCCCN2)ccc2c1OCCCO2.
What is the InChIKey of 2-[(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine?
The InChIKey is GVSCOBDFLYTVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-2-15-13(12-14-6-3-4-9-18-14)7-8-16-17(15)20-11-5-10-19-16/h7-8,14,18H,2-6,9-12H2,1H3.
What are the key properties of 2-[(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine?
2-[(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine has a molecular weight of 275.39 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperidine is sourced from PubChem (CID 117440973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).