2-(2,6-dichlorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride

C16H22Cl3N3O2 — CID 120996180

IUPAC2-(2,6-dichlorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
SMILESCl.O=C(COc1c(Cl)cccc1Cl)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C16H21Cl2N3O2.ClH/c17-13-2-1-3-14(18)16(13)23-11-15(22)21-7-4-12(10-21)20-8-5-19-6-9-20;/h1-3,12,19H,4-11H2;1H
InChIKeyGOTZHJSOBXFBPK-UHFFFAOYSA-N
MW394.73 g/mol
LogP2.30
Rot. Bonds4

About 2-(2,6-dichlorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride

2-(2,6-dichlorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride (PubChem CID 120996180) has the molecular formula C16H22Cl3N3O2 and a molecular weight of 394.73 g/mol. Its IUPAC name is 2-(2,6-dichlorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-(2,6-dichlorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
PubChem CID120996180
Molecular FormulaC16H22Cl3N3O2
Molecular Weight394.73 g/mol
Exact Mass393.08
IUPAC Name2-(2,6-dichlorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
SMILESCl.O=C(COc1c(Cl)cccc1Cl)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C16H21Cl2N3O2.ClH/c17-13-2-1-3-14(18)16(13)23-11-15(22)21-7-4-12(10-21)20-8-5-19-6-9-20;/h1-3,12,19H,4-11H2;1H
InChIKeyGOTZHJSOBXFBPK-UHFFFAOYSA-N
XLogP2.30
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.73
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloro-4-fluorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120997520
2-(4-fluorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120997837
2-(2-fluorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120997580
1-[2-(2,6-dichlorophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 119354980
2-(3,4-dichlorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120995158
[1-(2,6-dichlorophenyl)cyclopropyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120995743
2-(2,6-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
CID 78765489
2-(2,6-dichlorophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 112786341
2-(4-fluorophenyl)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120995454
1-(3-piperazin-1-ylpyrrolidin-1-yl)-2-propoxyethanone;hydrochloride
CID 120994583
2-(3-methyl-4-propan-2-ylphenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone
CID 120997821
10-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]acridin-9-one;hydrochloride
CID 120996346

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride?
The IUPAC name of 2-(2,6-dichlorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride (CID 120996180) is 2-(2,6-dichlorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-(2,6-dichlorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride?
The canonical SMILES for 2-(2,6-dichlorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride is Cl.O=C(COc1c(Cl)cccc1Cl)N1CCC(N2CCNCC2)C1.
What is the InChIKey of 2-(2,6-dichlorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride?
The InChIKey is GOTZHJSOBXFBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N3O2.ClH/c17-13-2-1-3-14(18)16(13)23-11-15(22)21-7-4-12(10-21)20-8-5-19-6-9-20;/h1-3,12,19H,4-11H2;1H.
What are the key properties of 2-(2,6-dichlorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride?
2-(2,6-dichlorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride has a molecular weight of 394.73 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenoxy)-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 120996180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).