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

C17H25NO2 — CID 104703899

IUPAC2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]azepane
SMILESc1cc2c(cc1CCC1CCCCCN1)OCCCO2
InChIInChI=1S/C17H25NO2/c1-2-5-15(18-10-3-1)8-6-14-7-9-16-17(13-14)20-12-4-11-19-16/h7,9,13,15,18H,1-6,8,10-12H2
InChIKeyJZLBZIFGJGOOID-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.31
Rot. Bonds3

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

2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]azepane (PubChem CID 104703899) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]azepane.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]azepane
PubChem CID104703899
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]azepane
SMILESc1cc2c(cc1CCC1CCCCCN1)OCCCO2
InChIInChI=1S/C17H25NO2/c1-2-5-15(18-10-3-1)8-6-14-7-9-16-17(13-14)20-12-4-11-19-16/h7,9,13,15,18H,1-6,8,10-12H2
InChIKeyJZLBZIFGJGOOID-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]piperidine
CID 60869539
2-[2-(1,3-benzodioxol-5-ylmethoxy)ethyl]piperidine
CID 82354069
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)piperidine
CID 115480065
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-ethylpiperidine
CID 114426180
2-[2-(3-methylphenyl)ethyl]azepane
CID 62544067
[4-(2-piperidin-2-ylethyl)phenyl]methanol
CID 174898982
2-(1,3-benzodioxol-5-yl)-N-methyl-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 115208449
2-[2-(3-bromo-4-fluorophenyl)ethyl]piperidine
CID 104703716
2-(2-pyridin-4-ylethyl)azepane
CID 104703875
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-piperidin-2-ylacetamide
CID 43151261
2-(2,3-dihydro-1,4-benzodioxin-6-yl)azepane
CID 5210314
2-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-N-(piperidin-2-ylmethyl)ethanamine
CID 106635582

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]azepane?
The IUPAC name of 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]azepane (CID 104703899) is 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]azepane.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]azepane?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]azepane is c1cc2c(cc1CCC1CCCCCN1)OCCCO2.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]azepane?
The InChIKey is JZLBZIFGJGOOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-2-5-15(18-10-3-1)8-6-14-7-9-16-17(13-14)20-12-4-11-19-16/h7,9,13,15,18H,1-6,8,10-12H2.
What are the key properties of 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]azepane?
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]azepane has a molecular weight of 275.39 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]azepane is sourced from PubChem (CID 104703899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).