1-(5-chloro-3-ethyl-4,6-dimethyl-1-benzofuran-7-yl)piperazine

C16H21ClN2O — CID 22277252

IUPAC1-(5-chloro-3-ethyl-4,6-dimethyl-1-benzofuran-7-yl)piperazine
SMILESCCc1coc2c(N3CCNCC3)c(C)c(Cl)c(C)c12
InChIInChI=1S/C16H21ClN2O/c1-4-12-9-20-16-13(12)10(2)14(17)11(3)15(16)19-7-5-18-6-8-19/h9,18H,4-8H2,1-3H3
InChIKeyZTSGNEHZVYFHTR-UHFFFAOYSA-N
MW292.81 g/mol
LogP3.68
Rot. Bonds2

About 1-(5-chloro-3-ethyl-4,6-dimethyl-1-benzofuran-7-yl)piperazine

1-(5-chloro-3-ethyl-4,6-dimethyl-1-benzofuran-7-yl)piperazine (PubChem CID 22277252) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is 1-(5-chloro-3-ethyl-4,6-dimethyl-1-benzofuran-7-yl)piperazine.

Molecular Properties

Compound Name1-(5-chloro-3-ethyl-4,6-dimethyl-1-benzofuran-7-yl)piperazine
PubChem CID22277252
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC Name1-(5-chloro-3-ethyl-4,6-dimethyl-1-benzofuran-7-yl)piperazine
SMILESCCc1coc2c(N3CCNCC3)c(C)c(Cl)c(C)c12
InChIInChI=1S/C16H21ClN2O/c1-4-12-9-20-16-13(12)10(2)14(17)11(3)15(16)19-7-5-18-6-8-19/h9,18H,4-8H2,1-3H3
InChIKeyZTSGNEHZVYFHTR-UHFFFAOYSA-N
XLogP3.68
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3-ethyl-4,6-dimethyl-1-benzofuran-7-yl)piperazine?
The IUPAC name of 1-(5-chloro-3-ethyl-4,6-dimethyl-1-benzofuran-7-yl)piperazine (CID 22277252) is 1-(5-chloro-3-ethyl-4,6-dimethyl-1-benzofuran-7-yl)piperazine.
What is the SMILES notation for 1-(5-chloro-3-ethyl-4,6-dimethyl-1-benzofuran-7-yl)piperazine?
The canonical SMILES for 1-(5-chloro-3-ethyl-4,6-dimethyl-1-benzofuran-7-yl)piperazine is CCc1coc2c(N3CCNCC3)c(C)c(Cl)c(C)c12.
What is the InChIKey of 1-(5-chloro-3-ethyl-4,6-dimethyl-1-benzofuran-7-yl)piperazine?
The InChIKey is ZTSGNEHZVYFHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O/c1-4-12-9-20-16-13(12)10(2)14(17)11(3)15(16)19-7-5-18-6-8-19/h9,18H,4-8H2,1-3H3.
What are the key properties of 1-(5-chloro-3-ethyl-4,6-dimethyl-1-benzofuran-7-yl)piperazine?
1-(5-chloro-3-ethyl-4,6-dimethyl-1-benzofuran-7-yl)piperazine has a molecular weight of 292.81 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-ethyl-4,6-dimethyl-1-benzofuran-7-yl)piperazine is sourced from PubChem (CID 22277252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).