1-[(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)methyl]piperazine

C14H19ClN2O2 — CID 117454652

IUPAC1-[(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)methyl]piperazine
SMILESCCc1c(CN2CCNCC2)cc(Cl)c2c1OCO2
InChIInChI=1S/C14H19ClN2O2/c1-2-11-10(8-17-5-3-16-4-6-17)7-12(15)14-13(11)18-9-19-14/h7,16H,2-6,8-9H2,1H3
InChIKeyHHKQPSWFJNMWCX-UHFFFAOYSA-N
MW282.77 g/mol
LogP2.04
Rot. Bonds3

About 1-[(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)methyl]piperazine

1-[(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)methyl]piperazine (PubChem CID 117454652) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 1-[(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)methyl]piperazine
PubChem CID117454652
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name1-[(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)methyl]piperazine
SMILESCCc1c(CN2CCNCC2)cc(Cl)c2c1OCO2
InChIInChI=1S/C14H19ClN2O2/c1-2-11-10(8-17-5-3-16-4-6-17)7-12(15)14-13(11)18-9-19-14/h7,16H,2-6,8-9H2,1H3
InChIKeyHHKQPSWFJNMWCX-UHFFFAOYSA-N
XLogP2.04
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(7-chloro-1,3-benzodioxol-4-yl)methyl]piperazine
CID 117390064
1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 23289937
(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)methanesulfonyl chloride
CID 117478452
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)methyl]piperazine
CID 117425558
1-[(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine
CID 117410722
4-[(8-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperidine
CID 117476646
1-[(3-chloro-5-ethyl-2-fluorophenyl)methyl]piperazine
CID 117395459
2-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-2-methylpyrrolidine
CID 117423010
1-[(5-chloro-4-ethoxy-2-methylphenyl)methyl]piperazine
CID 82305365
1-[(3-chloro-5-ethyl-4-fluorophenyl)methyl]piperazine
CID 117395460
1-[(2-ethyl-5-methylphenyl)methyl]piperazine
CID 117311481
1-[(5-chloro-3-ethyl-2-methoxyphenyl)methyl]piperazine
CID 117425714

Frequently Asked Questions

What is the IUPAC name of 1-[(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)methyl]piperazine?
The IUPAC name of 1-[(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)methyl]piperazine (CID 117454652) is 1-[(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)methyl]piperazine.
What is the SMILES notation for 1-[(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)methyl]piperazine?
The canonical SMILES for 1-[(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)methyl]piperazine is CCc1c(CN2CCNCC2)cc(Cl)c2c1OCO2.
What is the InChIKey of 1-[(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)methyl]piperazine?
The InChIKey is HHKQPSWFJNMWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-2-11-10(8-17-5-3-16-4-6-17)7-12(15)14-13(11)18-9-19-14/h7,16H,2-6,8-9H2,1H3.
What are the key properties of 1-[(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)methyl]piperazine?
1-[(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)methyl]piperazine has a molecular weight of 282.77 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)methyl]piperazine is sourced from PubChem (CID 117454652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).