2-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)piperidine

C16H22ClNO2 — CID 117476724

IUPAC2-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)piperidine
SMILESCC1(C)COc2cc(Cl)c(C3CCCCN3)cc2OC1
InChIInChI=1S/C16H22ClNO2/c1-16(2)9-19-14-7-11(13-5-3-4-6-18-13)12(17)8-15(14)20-10-16/h7-8,13,18H,3-6,9-10H2,1-2H3
InChIKeyZDFQTWOYJVKQSX-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.95
Rot. Bonds1

About 2-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)piperidine

2-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)piperidine (PubChem CID 117476724) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 2-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)piperidine.

Molecular Properties

Compound Name2-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)piperidine
PubChem CID117476724
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name2-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)piperidine
SMILESCC1(C)COc2cc(Cl)c(C3CCCCN3)cc2OC1
InChIInChI=1S/C16H22ClNO2/c1-16(2)9-19-14-7-11(13-5-3-4-6-18-13)12(17)8-15(14)20-10-16/h7-8,13,18H,3-6,9-10H2,1-2H3
InChIKeyZDFQTWOYJVKQSX-UHFFFAOYSA-N
XLogP3.95
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)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-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine
CID 117387275
2-(6-chloro-4H-1,3-benzodioxin-7-yl)piperidine
CID 117387272
2-(8-methylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-yl)piperidine
CID 117436351
2-(2,5-dichloro-4-methoxyphenyl)piperidine
CID 82301366
(2S)-2-(2-chloro-4-fluorophenyl)piperidine
CID 130642071
2-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)piperidine
CID 117371289
2-(6-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)piperidine
CID 117423106
(2R)-2-(2,4-dichlorophenyl)piperidine;hydrochloride
CID 171195657
(3R)-3-(6-chloro-1,3-benzodioxol-5-yl)morpholine
CID 171192921
2-(2,4-dichlorophenyl)azepane;hydrochloride
CID 17389702
(2R)-2-(5-bromo-2-chlorophenyl)piperidine
CID 130632446
2,4-dichloro-5-[(2R)-piperidin-2-yl]pyridine
CID 130788142

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)piperidine?
The IUPAC name of 2-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)piperidine (CID 117476724) is 2-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)piperidine.
What is the SMILES notation for 2-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)piperidine?
The canonical SMILES for 2-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)piperidine is CC1(C)COc2cc(Cl)c(C3CCCCN3)cc2OC1.
What is the InChIKey of 2-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)piperidine?
The InChIKey is ZDFQTWOYJVKQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-16(2)9-19-14-7-11(13-5-3-4-6-18-13)12(17)8-15(14)20-10-16/h7-8,13,18H,3-6,9-10H2,1-2H3.
What are the key properties of 2-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)piperidine?
2-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)piperidine has a molecular weight of 295.81 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)piperidine is sourced from PubChem (CID 117476724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).