4-(2,4-dichlorophenoxy)-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one

C17H22Cl2N2O2 — CID 17147320

IUPAC4-(2,4-dichlorophenoxy)-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one
SMILESC=CCN1CCN(C(=O)CCCOc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C17H22Cl2N2O2/c1-2-7-20-8-10-21(11-9-20)17(22)4-3-12-23-16-6-5-14(18)13-15(16)19/h2,5-6,13H,1,3-4,7-12H2
InChIKeyODKSEIRYEAXCOV-UHFFFAOYSA-N
MW357.28 g/mol
LogP3.48
Rot. Bonds7

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

4-(2,4-dichlorophenoxy)-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one (PubChem CID 17147320) has the molecular formula C17H22Cl2N2O2 and a molecular weight of 357.28 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(2,4-dichlorophenoxy)-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one
PubChem CID17147320
Molecular FormulaC17H22Cl2N2O2
Molecular Weight357.28 g/mol
Exact Mass356.11
IUPAC Name4-(2,4-dichlorophenoxy)-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one
SMILESC=CCN1CCN(C(=O)CCCOc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C17H22Cl2N2O2/c1-2-7-20-8-10-21(11-9-20)17(22)4-3-12-23-16-6-5-14(18)13-15(16)19/h2,5-6,13H,1,3-4,7-12H2
InChIKeyODKSEIRYEAXCOV-UHFFFAOYSA-N
XLogP3.48
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dichlorophenoxy)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)ethanone
CID 95750016
2-[4-[4-(2,4-dichlorophenoxy)butanoyl]piperazin-1-yl]-N-ethylacetamide
CID 55566578
4-(2,4-dichlorophenoxy)-1-[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]butan-1-one
CID 55808389
4-(2,4-dichlorophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]butan-1-one
CID 119644834
1-(4-benzylpiperidin-1-yl)-4-(2,4-dichlorophenoxy)butan-1-one
CID 3428823
4-(2,4-dichlorophenoxy)-1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]butan-1-one
CID 86958310
6-chloro-1'-[4-(2,4-dichlorophenoxy)butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735075
4-(4-chloro-2-methylphenoxy)-1-(4-methylpiperazin-1-yl)butan-1-one
CID 2082722
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one
CID 71819731
2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 1232742
4-(2,4-dichlorophenoxy)-N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]butyl]butanamide
CID 2841733
3-phenoxy-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
CID 113072705

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one?
The IUPAC name of 4-(2,4-dichlorophenoxy)-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one (CID 17147320) is 4-(2,4-dichlorophenoxy)-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 4-(2,4-dichlorophenoxy)-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 4-(2,4-dichlorophenoxy)-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one is C=CCN1CCN(C(=O)CCCOc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 4-(2,4-dichlorophenoxy)-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one?
The InChIKey is ODKSEIRYEAXCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22Cl2N2O2/c1-2-7-20-8-10-21(11-9-20)17(22)4-3-12-23-16-6-5-14(18)13-15(16)19/h2,5-6,13H,1,3-4,7-12H2.
What are the key properties of 4-(2,4-dichlorophenoxy)-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one?
4-(2,4-dichlorophenoxy)-1-(4-prop-2-enylpiperazin-1-yl)butan-1-one has a molecular weight of 357.28 g/mol, XLogP of 3.48, 7 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-prop-2-enylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 17147320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).