2-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethenyl]-6-methylpiperidine

C17H23NO2 — CID 116685982

IUPAC2-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethenyl]-6-methylpiperidine
SMILESCC1CCCC(/C=C/c2ccc3c(c2)OCCCO3)N1
InChIInChI=1S/C17H23NO2/c1-13-4-2-5-15(18-13)8-6-14-7-9-16-17(12-14)20-11-3-10-19-16/h6-9,12-13,15,18H,2-5,10-11H2,1H3/b8-6+
InChIKeyOFINCLODZQFBCO-SOFGYWHQSA-N
MW273.38 g/mol
LogP3.39
Rot. Bonds2

About 2-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethenyl]-6-methylpiperidine

2-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethenyl]-6-methylpiperidine (PubChem CID 116685982) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethenyl]-6-methylpiperidine.

Molecular Properties

Compound Name2-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethenyl]-6-methylpiperidine
PubChem CID116685982
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name2-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethenyl]-6-methylpiperidine
SMILESCC1CCCC(/C=C/c2ccc3c(c2)OCCCO3)N1
InChIInChI=1S/C17H23NO2/c1-13-4-2-5-15(18-13)8-6-14-7-9-16-17(12-14)20-11-3-10-19-16/h6-9,12-13,15,18H,2-5,10-11H2,1H3/b8-6+
InChIKeyOFINCLODZQFBCO-SOFGYWHQSA-N
XLogP3.39
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethenyl]-6-methylpiperidine 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-[(E)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-6-methylpiperidine
CID 116685916
3-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethenyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
CID 102894170
2-[(E)-2-(4-ethoxyphenyl)ethenyl]-6-methylpiperidine
CID 116685923
3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 2776388
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 43010826
(E)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-3-en-1-amine
CID 63967606
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylprop-2-enoic acid
CID 79021502
S-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enyl] ethanethioate
CID 169457916
1-chloro-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)but-3-en-2-one
CID 77040296
2,5,9,12-tetraoxabicyclo[11.4.0]heptadeca-1(13),14,16-triene-15-carbaldehyde
CID 118131778
(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-N-phenylprop-2-enamide
CID 18190716
cyclohexanamine;2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
CID 23291702

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethenyl]-6-methylpiperidine?
The IUPAC name of 2-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethenyl]-6-methylpiperidine (CID 116685982) is 2-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethenyl]-6-methylpiperidine.
What is the SMILES notation for 2-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethenyl]-6-methylpiperidine?
The canonical SMILES for 2-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethenyl]-6-methylpiperidine is CC1CCCC(/C=C/c2ccc3c(c2)OCCCO3)N1.
What is the InChIKey of 2-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethenyl]-6-methylpiperidine?
The InChIKey is OFINCLODZQFBCO-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H23NO2/c1-13-4-2-5-15(18-13)8-6-14-7-9-16-17(12-14)20-11-3-10-19-16/h6-9,12-13,15,18H,2-5,10-11H2,1H3/b8-6+.
What are the key properties of 2-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethenyl]-6-methylpiperidine?
2-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethenyl]-6-methylpiperidine has a molecular weight of 273.38 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethenyl]-6-methylpiperidine is sourced from PubChem (CID 116685982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).