4-[4-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one

C21H23Cl2N3O3 — CID 55839900

IUPAC4-[4-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(OCC(=O)N2CCN(c3ncc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C21H23Cl2N3O3/c1-15(27)2-3-16-4-6-18(7-5-16)29-14-20(28)25-8-10-26(11-9-25)21-19(23)12-17(22)13-24-21/h4-7,12-13H,2-3,8-11,14H2,1H3
InChIKeyCMEMUENYAGXLNR-UHFFFAOYSA-N
MW436.34 g/mol
LogP3.64
Rot. Bonds7

About 4-[4-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one

4-[4-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one (PubChem CID 55839900) has the molecular formula C21H23Cl2N3O3 and a molecular weight of 436.34 g/mol. Its IUPAC name is 4-[4-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one.

Molecular Properties

Compound Name4-[4-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one
PubChem CID55839900
Molecular FormulaC21H23Cl2N3O3
Molecular Weight436.34 g/mol
Exact Mass435.11
IUPAC Name4-[4-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one
SMILESCC(=O)CCc1ccc(OCC(=O)N2CCN(c3ncc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C21H23Cl2N3O3/c1-15(27)2-3-16-4-6-18(7-5-16)29-14-20(28)25-8-10-26(11-9-25)21-19(23)12-17(22)13-24-21/h4-7,12-13H,2-3,8-11,14H2,1H3
InChIKeyCMEMUENYAGXLNR-UHFFFAOYSA-N
XLogP3.64
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one with MolForge

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Related Compounds

4-[4-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one
CID 55733737
1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone
CID 2480749
4-(2,4-dichlorophenoxy)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one
CID 55808389
2-(4-aminophenyl)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119844349
1-[4-(3,5-dichloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 166604874
3-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one
CID 119844408
4-[4-[2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one
CID 55399530
2-[[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-methylamino]acetic acid
CID 119906280
1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-3-phenylbutan-1-one
CID 87006631
2-(4-chlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 719964
2-(4-chlorophenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52984309
2-(4-chlorophenoxy)-1-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 3690499

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one?
The IUPAC name of 4-[4-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one (CID 55839900) is 4-[4-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one.
What is the SMILES notation for 4-[4-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one?
The canonical SMILES for 4-[4-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one is CC(=O)CCc1ccc(OCC(=O)N2CCN(c3ncc(Cl)cc3Cl)CC2)cc1.
What is the InChIKey of 4-[4-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one?
The InChIKey is CMEMUENYAGXLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O3/c1-15(27)2-3-16-4-6-18(7-5-16)29-14-20(28)25-8-10-26(11-9-25)21-19(23)12-17(22)13-24-21/h4-7,12-13H,2-3,8-11,14H2,1H3.
What are the key properties of 4-[4-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one?
4-[4-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one has a molecular weight of 436.34 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one is sourced from PubChem (CID 55839900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).