4-(4-chloro-2-methylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one

C16H23ClN2O2 — CID 2082722

IUPAC4-(4-chloro-2-methylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one
SMILESCc1cc(Cl)ccc1OCCCC(=O)N1CCN(C)CC1
InChIInChI=1S/C16H23ClN2O2/c1-13-12-14(17)5-6-15(13)21-11-3-4-16(20)19-9-7-18(2)8-10-19/h5-6,12H,3-4,7-11H2,1-2H3
InChIKeyODQDIFCIBWZDMI-UHFFFAOYSA-N
MW310.82 g/mol
LogP2.58
Rot. Bonds5

About 4-(4-chloro-2-methylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one

4-(4-chloro-2-methylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one (PubChem CID 2082722) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one
PubChem CID2082722
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Name4-(4-chloro-2-methylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one
SMILESCc1cc(Cl)ccc1OCCCC(=O)N1CCN(C)CC1
InChIInChI=1S/C16H23ClN2O2/c1-13-12-14(17)5-6-15(13)21-11-3-4-16(20)19-9-7-18(2)8-10-19/h5-6,12H,3-4,7-11H2,1-2H3
InChIKeyODQDIFCIBWZDMI-UHFFFAOYSA-N
XLogP2.58
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 52.58
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-(3-chlorophenyl)piperazin-1-yl]butan-1-one
CID 2095510
3-(4-chloro-2-methylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 55085396
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
4-(4-chloro-2-methylphenoxy)butanoyl chloride
CID 2757686
1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 55716722
ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108569163
4-(4-chloro-2-methylphenoxy)-1-(2-ethylpiperidin-1-yl)butan-1-one
CID 5181797
ethyl 2-[4-(4-chloro-2-methylphenoxy)butanoylamino]acetate
CID 4077817
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108536306
(5S)-5-[3-[4-[2-(4-chloro-2-methylphenoxy)ethyl]piperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 131908782

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one?
The IUPAC name of 4-(4-chloro-2-methylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one (CID 2082722) is 4-(4-chloro-2-methylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 4-(4-chloro-2-methylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 4-(4-chloro-2-methylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one is Cc1cc(Cl)ccc1OCCCC(=O)N1CCN(C)CC1.
What is the InChIKey of 4-(4-chloro-2-methylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one?
The InChIKey is ODQDIFCIBWZDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-13-12-14(17)5-6-15(13)21-11-3-4-16(20)19-9-7-18(2)8-10-19/h5-6,12H,3-4,7-11H2,1-2H3.
What are the key properties of 4-(4-chloro-2-methylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one?
4-(4-chloro-2-methylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one has a molecular weight of 310.82 g/mol, XLogP of 2.58, 5 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-methylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 2082722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).