4-(2,6-dimethylphenoxy)-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one

C26H34N2O4 — CID 108534592

IUPAC4-(2,6-dimethylphenoxy)-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)CCCOc3c(C)cccc3C)CC2)c(C)c1
InChIInChI=1S/C26H34N2O4/c1-19-10-11-23(22(4)17-19)32-18-25(30)28-14-12-27(13-15-28)24(29)9-6-16-31-26-20(2)7-5-8-21(26)3/h5,7-8,10-11,17H,6,9,12-16,18H2,1-4H3
InChIKeySEOIHXZQFWAIFK-UHFFFAOYSA-N
MW438.57 g/mol
LogP3.83
Rot. Bonds8

About 4-(2,6-dimethylphenoxy)-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one

4-(2,6-dimethylphenoxy)-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one (PubChem CID 108534592) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is 4-(2,6-dimethylphenoxy)-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2,6-dimethylphenoxy)-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one
PubChem CID108534592
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name4-(2,6-dimethylphenoxy)-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)CCCOc3c(C)cccc3C)CC2)c(C)c1
InChIInChI=1S/C26H34N2O4/c1-19-10-11-23(22(4)17-19)32-18-25(30)28-14-12-27(13-15-28)24(29)9-6-16-31-26-20(2)7-5-8-21(26)3/h5,7-8,10-11,17H,6,9,12-16,18H2,1-4H3
InChIKeySEOIHXZQFWAIFK-UHFFFAOYSA-N
XLogP3.83
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2,6-dimethylphenoxy)-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-butanoylpiperazin-1-yl)-4-(2,6-dimethylphenoxy)butan-1-one
CID 108569037
2-(2,4-dimethylphenoxy)-1-[4-[2-(2,3,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108534589
4-(2,6-dimethylphenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536173
4-(2,6-dimethylphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108546929
1-(4-benzhydrylpiperazin-1-yl)-2-(2,4-dimethylphenoxy)ethanone
CID 4945472
1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 108533811
N-[1-[2-(2,4-dimethylphenoxy)acetyl]piperidin-4-yl]-4-(2-methylphenoxy)butanamide
CID 108553731
2-(2,4-dimethylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60956652
3-cyclohexyl-1-[4-[2-(2,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 108545443
2-(2,4-dimethylphenoxy)-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 78777639
1-(azocan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one
CID 55575535
1-(4-acetyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one
CID 134035369

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylphenoxy)-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(2,6-dimethylphenoxy)-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one (CID 108534592) is 4-(2,6-dimethylphenoxy)-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2,6-dimethylphenoxy)-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(2,6-dimethylphenoxy)-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one is Cc1ccc(OCC(=O)N2CCN(C(=O)CCCOc3c(C)cccc3C)CC2)c(C)c1.
What is the InChIKey of 4-(2,6-dimethylphenoxy)-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one?
The InChIKey is SEOIHXZQFWAIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-19-10-11-23(22(4)17-19)32-18-25(30)28-14-12-27(13-15-28)24(29)9-6-16-31-26-20(2)7-5-8-21(26)3/h5,7-8,10-11,17H,6,9,12-16,18H2,1-4H3.
What are the key properties of 4-(2,6-dimethylphenoxy)-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one?
4-(2,6-dimethylphenoxy)-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one has a molecular weight of 438.57 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenoxy)-1-[4-[2-(2,4-dimethylphenoxy)acetyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 108534592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).