4-(2,4-dichlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one

C19H21Cl2N3O2 — CID 2961286

IUPAC4-(2,4-dichlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H21Cl2N3O2/c20-15-6-7-17(16(21)14-15)26-13-3-5-19(25)24-11-9-23(10-12-24)18-4-1-2-8-22-18/h1-2,4,6-8,14H,3,5,9-13H2
InChIKeyZIYUHDYGISEFSR-UHFFFAOYSA-N
MW394.30 g/mol
LogP3.90
Rot. Bonds6

About 4-(2,4-dichlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one

4-(2,4-dichlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one (PubChem CID 2961286) has the molecular formula C19H21Cl2N3O2 and a molecular weight of 394.30 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
PubChem CID2961286
Molecular FormulaC19H21Cl2N3O2
Molecular Weight394.30 g/mol
Exact Mass393.10
IUPAC Name4-(2,4-dichlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
SMILESO=C(CCCOc1ccc(Cl)cc1Cl)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H21Cl2N3O2/c20-15-6-7-17(16(21)14-15)26-13-3-5-19(25)24-11-9-23(10-12-24)18-4-1-2-8-22-18/h1-2,4,6-8,14H,3,5,9-13H2
InChIKeyZIYUHDYGISEFSR-UHFFFAOYSA-N
XLogP3.90
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 53.90
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

1-(4-Chlorophenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 2850208
2-(2-Chlorophenoxy)-1-(4-(2-pyridyl)piperazinyl)ethan-1-one
CID 753208
1-{3-[(2,4-Dichlorophenoxy)methyl]benzoyl}-4-(2-pyridinyl)piperazine
CID 1314815
N-(3-chloro-4-methoxyphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 5055605
2-(2,4-dichlorophenoxy)-N-pyridin-2-ylacetamide
CID 792334
4-(2,4-dichlorophenoxy)-N-(pyridin-2-yl)butanamide
CID 1581462
N-(5-chloropyridin-2-yl)-2-(2,4-dichlorophenoxy)acetamide
CID 871057
2-(2-chlorophenoxy)-N-(5-chloro-2-pyridinyl)acetamide
CID 883796
N-Cyclohexyl-2-(2,4-dichloro-phenoxy)-N-pyridin-2-yl-acetamide
CID 1167408
4-Phenoxy-1-[4-(2-pyridinyl)-1-piperazinyl]-1-butanone
CID 2944626
6-chloro-4-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanoyl]-3,4-dihydro-2H-1,4-benzoxazine
CID 22512713
[3-[6-(4-Chlorophenoxy)hexyl]-4-oxo-1-pyridin-4-yl-1,3-diazinan-2-ylidene]cyanamide
CID 44271220

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one?
The IUPAC name of 4-(2,4-dichlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one (CID 2961286) is 4-(2,4-dichlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one is O=C(CCCOc1ccc(Cl)cc1Cl)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one?
The InChIKey is ZIYUHDYGISEFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O2/c20-15-6-7-17(16(21)14-15)26-13-3-5-19(25)24-11-9-23(10-12-24)18-4-1-2-8-22-18/h1-2,4,6-8,14H,3,5,9-13H2.
What are the key properties of 4-(2,4-dichlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one?
4-(2,4-dichlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one has a molecular weight of 394.30 g/mol, XLogP of 3.90, 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-pyridin-2-ylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 2961286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).