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

C15H21ClN2O2 — CID 117478248

IUPAC1-[(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperazine
SMILESCc1c(CN2CCNCC2)c(Cl)cc2c1OCCCO2
InChIInChI=1S/C15H21ClN2O2/c1-11-12(10-18-5-3-17-4-6-18)13(16)9-14-15(11)20-8-2-7-19-14/h9,17H,2-8,10H2,1H3
InChIKeyJAICCJPFISNJLH-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.21
Rot. Bonds2

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

1-[(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperazine (PubChem CID 117478248) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 1-[(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperazine
PubChem CID117478248
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name1-[(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperazine
SMILESCc1c(CN2CCNCC2)c(Cl)cc2c1OCCCO2
InChIInChI=1S/C15H21ClN2O2/c1-11-12(10-18-5-3-17-4-6-18)13(16)9-14-15(11)20-8-2-7-19-14/h9,17H,2-8,10H2,1H3
InChIKeyJAICCJPFISNJLH-UHFFFAOYSA-N
XLogP2.21
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperazine with MolForge

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Related Compounds

1-[(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine
CID 117454647
1-[(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazine
CID 117410914
(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 84691494
2-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 117358661
4-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)piperidine
CID 117452512
1-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-2-amine
CID 117392732
3-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117356330
6-chloro-5-(2-piperazin-1-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117481309
8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 84680580
5-(piperazin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117379256
O-[2-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]hydroxylamine
CID 117361182
7,8-dimethyl-9-(piperazin-1-ylmethyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline
CID 23557921

Frequently Asked Questions

What is the IUPAC name of 1-[(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperazine?
The IUPAC name of 1-[(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperazine (CID 117478248) is 1-[(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperazine.
What is the SMILES notation for 1-[(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperazine?
The canonical SMILES for 1-[(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperazine is Cc1c(CN2CCNCC2)c(Cl)cc2c1OCCCO2.
What is the InChIKey of 1-[(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperazine?
The InChIKey is JAICCJPFISNJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-11-12(10-18-5-3-17-4-6-18)13(16)9-14-15(11)20-8-2-7-19-14/h9,17H,2-8,10H2,1H3.
What are the key properties of 1-[(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperazine?
1-[(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperazine has a molecular weight of 296.80 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperazine is sourced from PubChem (CID 117478248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).