2-(2,4-dimethylphenoxy)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone

C25H32N2O4 — CID 108534589

IUPAC2-(2,4-dimethylphenoxy)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)COc3c(C)ccc(C)c3C)CC2)c(C)c1
InChIInChI=1S/C25H32N2O4/c1-17-6-9-22(20(4)14-17)30-15-23(28)26-10-12-27(13-11-26)24(29)16-31-25-19(3)8-7-18(2)21(25)5/h6-9,14H,10-13,15-16H2,1-5H3
InChIKeyIVGLUWDSADDTTR-UHFFFAOYSA-N
MW424.54 g/mol
LogP3.36
Rot. Bonds6

About 2-(2,4-dimethylphenoxy)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone

2-(2,4-dimethylphenoxy)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone (PubChem CID 108534589) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is 2-(2,4-dimethylphenoxy)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dimethylphenoxy)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone
PubChem CID108534589
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name2-(2,4-dimethylphenoxy)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)COc3c(C)ccc(C)c3C)CC2)c(C)c1
InChIInChI=1S/C25H32N2O4/c1-17-6-9-22(20(4)14-17)30-15-23(28)26-10-12-27(13-11-26)24(29)16-31-25-19(3)8-7-18(2)21(25)5/h6-9,14H,10-13,15-16H2,1-5H3
InChIKeyIVGLUWDSADDTTR-UHFFFAOYSA-N
XLogP3.36
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2,4-dimethylphenoxy)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 108533811
4-(2,6-dimethylphenoxy)-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one
CID 108534592
2-(2,4-dimethylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60956652
2-(2,4-dimethylphenoxy)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 78777639
1-(4-aminopiperidin-1-yl)-2-(2,4-dimethylphenoxy)ethanone;hydrochloride
CID 119375533
3-chloro-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 108568061
2-(2,4-dimethylphenoxy)-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]ethanone
CID 108534571
2-(2,4-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 965458
2-(2,4-dimethylphenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 17217256
2-(2,4,6-trimethylphenoxy)-1-[4-[2-(2,4,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 1281511
1-(4-benzhydrylpiperazin-1-yl)-2-(2,4-dimethylphenoxy)ethanone
CID 4945472
2-(2,4-dimethylphenoxy)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]ethanone
CID 108568076

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenoxy)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2,4-dimethylphenoxy)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone (CID 108534589) is 2-(2,4-dimethylphenoxy)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dimethylphenoxy)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dimethylphenoxy)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone is Cc1ccc(OCC(=O)N2CCN(C(=O)COc3c(C)ccc(C)c3C)CC2)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenoxy)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone?
The InChIKey is IVGLUWDSADDTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-17-6-9-22(20(4)14-17)30-15-23(28)26-10-12-27(13-11-26)24(29)16-31-25-19(3)8-7-18(2)21(25)5/h6-9,14H,10-13,15-16H2,1-5H3.
What are the key properties of 2-(2,4-dimethylphenoxy)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone?
2-(2,4-dimethylphenoxy)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone has a molecular weight of 424.54 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenoxy)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 108534589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).