4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-ethylpiperidine

C16H22BrNO2 — CID 79320351

IUPAC4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-ethylpiperidine
SMILESCCC1CNCCC1c1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C16H22BrNO2/c1-2-11-10-18-5-4-13(11)12-8-14(17)16-15(9-12)19-6-3-7-20-16/h8-9,11,13,18H,2-7,10H2,1H3
InChIKeyXHSDWMAKTMSVRR-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.71
Rot. Bonds2

About 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-ethylpiperidine

4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-ethylpiperidine (PubChem CID 79320351) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-ethylpiperidine.

Molecular Properties

Compound Name4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-ethylpiperidine
PubChem CID79320351
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-ethylpiperidine
SMILESCCC1CNCCC1c1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C16H22BrNO2/c1-2-11-10-18-5-4-13(11)12-8-14(17)16-15(9-12)19-6-3-7-20-16/h8-9,11,13,18H,2-7,10H2,1H3
InChIKeyXHSDWMAKTMSVRR-UHFFFAOYSA-N
XLogP3.71
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pyrrolidine-2-carboxylic acid
CID 79337078
4-(3,5-dichlorophenyl)-3-ethylpiperidine
CID 79310849
4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)azetidin-2-one
CID 64664716
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)oxolan-3-amine
CID 79364586
6-bromo-8-(oxiran-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 62772737
N-[[2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropyl]methyl]-2-methylpropan-1-amine
CID 62713350
N-[[2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropyl]methyl]ethanamine
CID 62704401
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]ethanamine
CID 43143973
3-ethyl-4-phenylpiperidine
CID 56828112
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-methyl-1,3-thiazinane
CID 66234235
2-(8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 117497077
(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanamine
CID 43143968

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-ethylpiperidine?
The IUPAC name of 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-ethylpiperidine (CID 79320351) is 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-ethylpiperidine.
What is the SMILES notation for 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-ethylpiperidine?
The canonical SMILES for 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-ethylpiperidine is CCC1CNCCC1c1cc(Br)c2c(c1)OCCCO2.
What is the InChIKey of 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-ethylpiperidine?
The InChIKey is XHSDWMAKTMSVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-2-11-10-18-5-4-13(11)12-8-14(17)16-15(9-12)19-6-3-7-20-16/h8-9,11,13,18H,2-7,10H2,1H3.
What are the key properties of 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-ethylpiperidine?
4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-ethylpiperidine has a molecular weight of 340.26 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-ethylpiperidine is sourced from PubChem (CID 79320351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).