4-(2,4-dichlorophenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one

C15H20Cl2N2O2 — CID 2056145

IUPAC4-(2,4-dichlorophenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one
SMILESCN1CCN(C(=O)CCCOc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C15H20Cl2N2O2/c1-18-6-8-19(9-7-18)15(20)3-2-10-21-14-5-4-12(16)11-13(14)17/h4-5,11H,2-3,6-10H2,1H3
InChIKeyZWDNCNOFXFLTOX-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.93
Rot. Bonds5

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

4-(2,4-dichlorophenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one (PubChem CID 2056145) has the molecular formula C15H20Cl2N2O2 and a molecular weight of 331.24 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one
PubChem CID2056145
Molecular FormulaC15H20Cl2N2O2
Molecular Weight331.24 g/mol
Exact Mass330.09
IUPAC Name4-(2,4-dichlorophenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one
SMILESCN1CCN(C(=O)CCCOc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C15H20Cl2N2O2/c1-18-6-8-19(9-7-18)15(20)3-2-10-21-14-5-4-12(16)11-13(14)17/h4-5,11H,2-3,6-10H2,1H3
InChIKeyZWDNCNOFXFLTOX-UHFFFAOYSA-N
XLogP2.93
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.93
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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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one?
The IUPAC name of 4-(2,4-dichlorophenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one (CID 2056145) is 4-(2,4-dichlorophenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one is CN1CCN(C(=O)CCCOc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one?
The InChIKey is ZWDNCNOFXFLTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Cl2N2O2/c1-18-6-8-19(9-7-18)15(20)3-2-10-21-14-5-4-12(16)11-13(14)17/h4-5,11H,2-3,6-10H2,1H3.
What are the key properties of 4-(2,4-dichlorophenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one?
4-(2,4-dichlorophenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one has a molecular weight of 331.24 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 2056145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).