4-(4-chloro-2-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one

C21H24Cl2N2O2 — CID 2095510

IUPAC4-(4-chloro-2-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one
SMILESCc1cc(Cl)ccc1OCCCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H24Cl2N2O2/c1-16-14-18(23)7-8-20(16)27-13-3-6-21(26)25-11-9-24(10-12-25)19-5-2-4-17(22)15-19/h2,4-5,7-8,14-15H,3,6,9-13H2,1H3
InChIKeySZUWWPJQEWCUSM-UHFFFAOYSA-N
MW407.34 g/mol
LogP4.81
Rot. Bonds6

About 4-(4-chloro-2-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one

4-(4-chloro-2-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one (PubChem CID 2095510) has the molecular formula C21H24Cl2N2O2 and a molecular weight of 407.34 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one
PubChem CID2095510
Molecular FormulaC21H24Cl2N2O2
Molecular Weight407.34 g/mol
Exact Mass406.12
IUPAC Name4-(4-chloro-2-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one
SMILESCc1cc(Cl)ccc1OCCCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H24Cl2N2O2/c1-16-14-18(23)7-8-20(16)27-13-3-6-21(26)25-11-9-24(10-12-25)19-5-2-4-17(22)15-19/h2,4-5,7-8,14-15H,3,6,9-13H2,1H3
InChIKeySZUWWPJQEWCUSM-UHFFFAOYSA-N
XLogP4.81
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chloro-2-methylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one
CID 2082722
2-(4-chloro-2-methylphenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 18120423
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4-(4-chloro-2-methylphenoxy)butan-1-one
CID 16574374
2-[4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 27850757
1-[4-(3-chlorophenyl)piperazin-1-yl]-5-hydroxypentan-1-one
CID 79016503
4-(3-chlorophenyl)-N-[2-(2,4-dimethylphenoxy)ethyl]piperazine-1-carboxamide
CID 112973655
3-(4-chloro-2-methylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 55085396
4-(4-chloro-2-methylphenoxy)butanoyl chloride
CID 2757686
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 851796
1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 55716722
1-[4-[1-(3-chlorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108771366
1-[4-(3-chlorophenyl)piperazin-1-yl]-5-phenylpentane-1,5-dione
CID 20969074

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(4-chloro-2-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one (CID 2095510) is 4-(4-chloro-2-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-chloro-2-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-chloro-2-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one is Cc1cc(Cl)ccc1OCCCC(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 4-(4-chloro-2-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one?
The InChIKey is SZUWWPJQEWCUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O2/c1-16-14-18(23)7-8-20(16)27-13-3-6-21(26)25-11-9-24(10-12-25)19-5-2-4-17(22)15-19/h2,4-5,7-8,14-15H,3,6,9-13H2,1H3.
What are the key properties of 4-(4-chloro-2-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one?
4-(4-chloro-2-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one has a molecular weight of 407.34 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenoxy)-1-[4-(3-chlorophenyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 2095510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).