2-(2,4-dimethylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]ethanone

C21H24N2O6 — CID 108534571

IUPAC2-(2,4-dimethylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)c3cc(O)c(O)c(O)c3)CC2)c(C)c1
InChIInChI=1S/C21H24N2O6/c1-13-3-4-18(14(2)9-13)29-12-19(26)22-5-7-23(8-6-22)21(28)15-10-16(24)20(27)17(25)11-15/h3-4,9-11,24-25,27H,5-8,12H2,1-2H3
InChIKeyRRSVLPSBHBPSRF-UHFFFAOYSA-N
MW400.43 g/mol
LogP1.78
Rot. Bonds4

About 2-(2,4-dimethylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]ethanone

2-(2,4-dimethylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]ethanone (PubChem CID 108534571) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is 2-(2,4-dimethylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dimethylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]ethanone
PubChem CID108534571
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name2-(2,4-dimethylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)c3cc(O)c(O)c(O)c3)CC2)c(C)c1
InChIInChI=1S/C21H24N2O6/c1-13-3-4-18(14(2)9-13)29-12-19(26)22-5-7-23(8-6-22)21(28)15-10-16(24)20(27)17(25)11-15/h3-4,9-11,24-25,27H,5-8,12H2,1-2H3
InChIKeyRRSVLPSBHBPSRF-UHFFFAOYSA-N
XLogP1.78
TPSA110.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dimethylphenoxy)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]ethanone
CID 108568076
2-(2,4-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108543835
1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 108533811
2-(2,4-dimethylphenoxy)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 78777639
2-(2,4-dimethylphenoxy)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108534589
2-(2,4-dimethylphenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 17217256
1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2,4-dimethylphenoxy)ethanone
CID 108534635
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 39572448
2-(4-chlorophenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]ethanone
CID 108534860
2-(2,4-dimethylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60956652
1-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-2-(2,4-dimethylphenoxy)ethanone
CID 108544831
1-(4-aminopiperidin-1-yl)-2-(2,4-dimethylphenoxy)ethanone;hydrochloride
CID 119375533

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2,4-dimethylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]ethanone (CID 108534571) is 2-(2,4-dimethylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dimethylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dimethylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]ethanone is Cc1ccc(OCC(=O)N2CCN(C(=O)c3cc(O)c(O)c(O)c3)CC2)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]ethanone?
The InChIKey is RRSVLPSBHBPSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-13-3-4-18(14(2)9-13)29-12-19(26)22-5-7-23(8-6-22)21(28)15-10-16(24)20(27)17(25)11-15/h3-4,9-11,24-25,27H,5-8,12H2,1-2H3.
What are the key properties of 2-(2,4-dimethylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]ethanone?
2-(2,4-dimethylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]ethanone has a molecular weight of 400.43 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 108534571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).