1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone

C19H19Cl3N2O3 — CID 30795165

IUPAC1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
SMILESCOc1cccc(N2CCN(C(=O)COc3cc(Cl)c(Cl)cc3Cl)CC2)c1
InChIInChI=1S/C19H19Cl3N2O3/c1-26-14-4-2-3-13(9-14)23-5-7-24(8-6-23)19(25)12-27-18-11-16(21)15(20)10-17(18)22/h2-4,9-11H,5-8,12H2,1H3
InChIKeyYQHHRJAQLQOJIK-UHFFFAOYSA-N
MW429.73 g/mol
LogP4.38
Rot. Bonds5

About 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone

1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone (PubChem CID 30795165) has the molecular formula C19H19Cl3N2O3 and a molecular weight of 429.73 g/mol. Its IUPAC name is 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
PubChem CID30795165
Molecular FormulaC19H19Cl3N2O3
Molecular Weight429.73 g/mol
Exact Mass428.05
IUPAC Name1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
SMILESCOc1cccc(N2CCN(C(=O)COc3cc(Cl)c(Cl)cc3Cl)CC2)c1
InChIInChI=1S/C19H19Cl3N2O3/c1-26-14-4-2-3-13(9-14)23-5-7-24(8-6-23)19(25)12-27-18-11-16(21)15(20)10-17(18)22/h2-4,9-11H,5-8,12H2,1H3
InChIKeyYQHHRJAQLQOJIK-UHFFFAOYSA-N
XLogP4.38
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.73
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 2204350
2-(3-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 56698277
4-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 78878555
1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(2-methyl-5-propan-2-ylphenoxy)ethanone
CID 38573516
5-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]-1,2-dimethylpyridin-4-one
CID 71701833
2-(2-chlorophenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 2677305
(2-chlorophenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 3836254
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone
CID 46469565
1-(4-pyridin-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone
CID 2953997
1-[4-(4-chloro-2,5-dimethoxyphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 113080567
1-pyrrolidin-1-yl-2-(2,4,5-trichlorophenoxy)ethanone
CID 977971
1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 78768997

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone?
The IUPAC name of 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone (CID 30795165) is 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone.
What is the SMILES notation for 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone?
The canonical SMILES for 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone is COc1cccc(N2CCN(C(=O)COc3cc(Cl)c(Cl)cc3Cl)CC2)c1.
What is the InChIKey of 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone?
The InChIKey is YQHHRJAQLQOJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl3N2O3/c1-26-14-4-2-3-13(9-14)23-5-7-24(8-6-23)19(25)12-27-18-11-16(21)15(20)10-17(18)22/h2-4,9-11H,5-8,12H2,1H3.
What are the key properties of 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone?
1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone has a molecular weight of 429.73 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone is sourced from PubChem (CID 30795165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).