2-(3,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride

C17H18Cl3N3O2 — CID 120732560

IUPAC2-(3,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
SMILESCl.O=C(COc1ccc(Cl)c(Cl)c1)N1CCNCC1c1cccnc1
InChIInChI=1S/C17H17Cl2N3O2.ClH/c18-14-4-3-13(8-15(14)19)24-11-17(23)22-7-6-21-10-16(22)12-2-1-5-20-9-12;/h1-5,8-9,16,21H,6-7,10-11H2;1H
InChIKeyZGSYOZUETZLJNQ-UHFFFAOYSA-N
MW402.71 g/mol
LogP3.36
Rot. Bonds4

About 2-(3,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride

2-(3,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride (PubChem CID 120732560) has the molecular formula C17H18Cl3N3O2 and a molecular weight of 402.71 g/mol. Its IUPAC name is 2-(3,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
PubChem CID120732560
Molecular FormulaC17H18Cl3N3O2
Molecular Weight402.71 g/mol
Exact Mass401.05
IUPAC Name2-(3,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
SMILESCl.O=C(COc1ccc(Cl)c(Cl)c1)N1CCNCC1c1cccnc1
InChIInChI=1S/C17H17Cl2N3O2.ClH/c18-14-4-3-13(8-15(14)19)24-11-17(23)22-7-6-21-10-16(22)12-2-1-5-20-9-12;/h1-5,8-9,16,21H,6-7,10-11H2;1H
InChIKeyZGSYOZUETZLJNQ-UHFFFAOYSA-N
XLogP3.36
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.71
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120731259
2-(4-ethoxyphenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120732198
2-(5-chloroquinolin-8-yl)oxy-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;dihydrochloride
CID 120730839
2-(3-fluoro-4-nitrophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone
CID 120730484
4-(3,4-dichlorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120730016
3-(4-chlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120730564
2-(3,4-dichlorophenoxy)-1-[2-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone;hydrochloride
CID 120880841
4-(3-fluorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120731482
(5-chloropyrimidin-4-yl)-(2-pyridin-3-ylpiperazin-1-yl)methanone;hydrochloride
CID 120729438
3-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propoxy]benzamide;hydrochloride
CID 120731940
4-(2,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120732685
2-phenoxy-1-(2-phenylpiperazin-1-yl)ethanone
CID 82251696

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride?
The IUPAC name of 2-(3,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride (CID 120732560) is 2-(3,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-(3,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride?
The canonical SMILES for 2-(3,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride is Cl.O=C(COc1ccc(Cl)c(Cl)c1)N1CCNCC1c1cccnc1.
What is the InChIKey of 2-(3,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride?
The InChIKey is ZGSYOZUETZLJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O2.ClH/c18-14-4-3-13(8-15(14)19)24-11-17(23)22-7-6-21-10-16(22)12-2-1-5-20-9-12;/h1-5,8-9,16,21H,6-7,10-11H2;1H.
What are the key properties of 2-(3,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride?
2-(3,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride has a molecular weight of 402.71 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenoxy)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 120732560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).