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

C19H19Cl4N3O2 — CID 55808389

IUPAC4-(2,4-dichlorophenoxy)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)N1CCN(c2ncc(Cl)cc2Cl)CC1
InChIInChI=1S/C19H19Cl4N3O2/c20-13-3-4-17(15(22)10-13)28-9-1-2-18(27)25-5-7-26(8-6-25)19-16(23)11-14(21)12-24-19/h3-4,10-12H,1-2,5-9H2
InChIKeyBJKJHHMPSZQMEH-UHFFFAOYSA-N
MW463.19 g/mol
LogP5.20
Rot. Bonds6

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

4-(2,4-dichlorophenoxy)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one (PubChem CID 55808389) has the molecular formula C19H19Cl4N3O2 and a molecular weight of 463.19 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one
PubChem CID55808389
Molecular FormulaC19H19Cl4N3O2
Molecular Weight463.19 g/mol
Exact Mass461.02
IUPAC Name4-(2,4-dichlorophenoxy)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)N1CCN(c2ncc(Cl)cc2Cl)CC1
InChIInChI=1S/C19H19Cl4N3O2/c20-13-3-4-17(15(22)10-13)28-9-1-2-18(27)25-5-7-26(8-6-25)19-16(23)11-14(21)12-24-19/h3-4,10-12H,1-2,5-9H2
InChIKeyBJKJHHMPSZQMEH-UHFFFAOYSA-N
XLogP5.20
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.19
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2,4-dichlorophenoxy)-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one
CID 17147320
2-[4-[4-(2,4-dichlorophenoxy)butanoyl]piperazin-1-yl]-N-ethylacetamide
CID 55566578
4-(2,4-dichlorophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one
CID 119644834
4-[4-[2-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]-2-oxoethoxy]phenyl]butan-2-one
CID 55839900
1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]ethanone
CID 2480749
4-(2-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 49316833
1-(4-benzylpiperidin-1-yl)-4-(2,4-dichlorophenoxy)butan-1-one
CID 3428823
4-(4-chloro-2-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one
CID 2095510
4-(2,4-dichlorophenoxy)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]butan-1-one
CID 86958310
4-(4-chloro-2-methylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one
CID 2082722
(4-chloro-2-fluorophenyl)-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methanone
CID 87006636
3-amino-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one
CID 119844408

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(2,4-dichlorophenoxy)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one (CID 55808389) is 4-(2,4-dichlorophenoxy)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one is O=C(CCCOc1ccc(Cl)cc1Cl)N1CCN(c2ncc(Cl)cc2Cl)CC1.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one?
The InChIKey is BJKJHHMPSZQMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl4N3O2/c20-13-3-4-17(15(22)10-13)28-9-1-2-18(27)25-5-7-26(8-6-25)19-16(23)11-14(21)12-24-19/h3-4,10-12H,1-2,5-9H2.
What are the key properties of 4-(2,4-dichlorophenoxy)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one?
4-(2,4-dichlorophenoxy)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one has a molecular weight of 463.19 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 55808389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).