2-(3-chlorophenoxy)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]propan-1-one

C21H23ClN2O4 — CID 55573903

IUPAC2-(3-chlorophenoxy)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(C(=O)N2CCN(C(=O)C(C)Oc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C21H23ClN2O4/c1-15(28-19-5-3-4-17(22)14-19)20(25)23-10-12-24(13-11-23)21(26)16-6-8-18(27-2)9-7-16/h3-9,14-15H,10-13H2,1-2H3
InChIKeyJXCADJRLKIWVQL-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.10
Rot. Bonds5

About 2-(3-chlorophenoxy)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]propan-1-one

2-(3-chlorophenoxy)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]propan-1-one (PubChem CID 55573903) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]propan-1-one
PubChem CID55573903
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name2-(3-chlorophenoxy)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccc(C(=O)N2CCN(C(=O)C(C)Oc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C21H23ClN2O4/c1-15(28-19-5-3-4-17(22)14-19)20(25)23-10-12-24(13-11-23)21(26)16-6-8-18(27-2)9-7-16/h3-9,14-15H,10-13H2,1-2H3
InChIKeyJXCADJRLKIWVQL-UHFFFAOYSA-N
XLogP3.10
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenoxy)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544923
(2R)-1-(azepan-1-yl)-2-(3-chlorophenoxy)propan-1-one
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1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(4-hydroxyphenoxy)propan-1-one
CID 108534102
2-(3-chlorophenoxy)-1-(4-chloropiperidin-1-yl)propan-1-one
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(2S)-2-(3-chlorophenoxy)-1-morpholin-4-ylpropan-1-one
CID 898248
1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)propan-1-one
CID 108568972
2-(3-chlorophenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]propan-1-one
CID 112765505
2-(3-chlorophenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2931302
2-(4-chlorophenoxy)-1-[4-(3-hydroxybenzoyl)piperazin-1-yl]propan-1-one
CID 108535959
(2R)-2-(3-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)propan-1-one
CID 7405258
2-(3-chlorophenoxy)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
CID 43391609
1-(4-benzhydrylpiperazin-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 2933143

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(3-chlorophenoxy)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]propan-1-one (CID 55573903) is 2-(3-chlorophenoxy)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(3-chlorophenoxy)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(3-chlorophenoxy)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]propan-1-one is COc1ccc(C(=O)N2CCN(C(=O)C(C)Oc3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 2-(3-chlorophenoxy)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]propan-1-one?
The InChIKey is JXCADJRLKIWVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-15(28-19-5-3-4-17(22)14-19)20(25)23-10-12-24(13-11-23)21(26)16-6-8-18(27-2)9-7-16/h3-9,14-15H,10-13H2,1-2H3.
What are the key properties of 2-(3-chlorophenoxy)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]propan-1-one?
2-(3-chlorophenoxy)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]propan-1-one has a molecular weight of 402.88 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 55573903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).