4-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine

C15H20ClNO2 — CID 117452512

IUPAC4-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine
SMILESCc1c2c(cc(Cl)c1C1CCNCC1)OCCCO2
InChIInChI=1S/C15H20ClNO2/c1-10-14(11-3-5-17-6-4-11)12(16)9-13-15(10)19-8-2-7-18-13/h9,11,17H,2-8H2,1H3
InChIKeyXUFHXSULUNGXSF-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.28
Rot. Bonds1

About 4-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine

4-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine (PubChem CID 117452512) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 4-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine.

Molecular Properties

Compound Name4-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine
PubChem CID117452512
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name4-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine
SMILESCc1c2c(cc(Cl)c1C1CCNCC1)OCCCO2
InChIInChI=1S/C15H20ClNO2/c1-10-14(11-3-5-17-6-4-11)12(16)9-13-15(10)19-8-2-7-18-13/h9,11,17H,2-8H2,1H3
InChIKeyXUFHXSULUNGXSF-UHFFFAOYSA-N
XLogP3.28
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(8-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 117476785
2-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)morpholine
CID 117427284
4-(6-chloro-4-ethyl-1,3-benzodioxol-5-yl)piperidine
CID 117423049
8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 84680580
1-[(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperazine
CID 117478248
3-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 84696872
8-chloro-6-piperidin-3-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117456067
2-(8-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 117452481
2-(8-bromo-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 117497077
2-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine
CID 117387320
(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 84691494
8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbonitrile
CID 117320977

Frequently Asked Questions

What is the IUPAC name of 4-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine?
The IUPAC name of 4-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine (CID 117452512) is 4-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine.
What is the SMILES notation for 4-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine?
The canonical SMILES for 4-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine is Cc1c2c(cc(Cl)c1C1CCNCC1)OCCCO2.
What is the InChIKey of 4-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine?
The InChIKey is XUFHXSULUNGXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-10-14(11-3-5-17-6-4-11)12(16)9-13-15(10)19-8-2-7-18-13/h9,11,17H,2-8H2,1H3.
What are the key properties of 4-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine?
4-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine has a molecular weight of 281.78 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine is sourced from PubChem (CID 117452512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).