4-(4-acetyl-2-methylphenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]butan-1-one

C23H36N2O2 — CID 129209118

IUPAC4-(4-acetyl-2-methylphenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]butan-1-one
SMILESCC(=O)c1ccc(CCCC(=O)N2CCN(CCC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C23H36N2O2/c1-18-17-21(19(2)26)10-9-20(18)7-6-8-22(27)25-15-13-24(14-16-25)12-11-23(3,4)5/h9-10,17H,6-8,11-16H2,1-5H3
InChIKeyGPCATAXEGFSHLE-UHFFFAOYSA-N
MW372.55 g/mol
LogP4.10
Rot. Bonds7

About 4-(4-acetyl-2-methylphenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]butan-1-one

4-(4-acetyl-2-methylphenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]butan-1-one (PubChem CID 129209118) has the molecular formula C23H36N2O2 and a molecular weight of 372.55 g/mol. Its IUPAC name is 4-(4-acetyl-2-methylphenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(4-acetyl-2-methylphenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]butan-1-one
PubChem CID129209118
Molecular FormulaC23H36N2O2
Molecular Weight372.55 g/mol
Exact Mass372.28
IUPAC Name4-(4-acetyl-2-methylphenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]butan-1-one
SMILESCC(=O)c1ccc(CCCC(=O)N2CCN(CCC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C23H36N2O2/c1-18-17-21(19(2)26)10-9-20(18)7-6-8-22(27)25-15-13-24(14-16-25)12-11-23(3,4)5/h9-10,17H,6-8,11-16H2,1-5H3
InChIKeyGPCATAXEGFSHLE-UHFFFAOYSA-N
XLogP4.10
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(4-acetyl-2-methylphenyl)-1-[4-(3,3-dimethylbutyl)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

ethane;methyl 4-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-3-methylbenzoate
CID 143188653
1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-phenylbutan-1-one
CID 60539533
1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-5-[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1]benzazepine-5-carbonyl)phenyl]pentan-1-one
CID 159766862
3-(2-aminophenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]propan-1-one
CID 120612625
1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-(5-methylthiophen-2-yl)butane-1,4-dione
CID 55906191
4-[4-(3,3-dimethylbutyl)piperazin-1-yl]butan-2-one
CID 58171906
tert-butyl 4-[(4-but-2-en-2-yl-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 123222957
tert-butyl 4-[4-(3,4-dimethylphenyl)butanoyl]piperazine-1-carboxylate
CID 110605661
1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 55905804
4-(17-carboxyheptadecyl)-3-methylbenzoic acid
CID 54333314
2-bromo-N-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-5-fluorobenzamide
CID 55905038
1-(4-acetylphenyl)-5,5-dimethylhexan-1-one
CID 59887123

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetyl-2-methylphenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(4-acetyl-2-methylphenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]butan-1-one (CID 129209118) is 4-(4-acetyl-2-methylphenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(4-acetyl-2-methylphenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(4-acetyl-2-methylphenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]butan-1-one is CC(=O)c1ccc(CCCC(=O)N2CCN(CCC(C)(C)C)CC2)c(C)c1.
What is the InChIKey of 4-(4-acetyl-2-methylphenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]butan-1-one?
The InChIKey is GPCATAXEGFSHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O2/c1-18-17-21(19(2)26)10-9-20(18)7-6-8-22(27)25-15-13-24(14-16-25)12-11-23(3,4)5/h9-10,17H,6-8,11-16H2,1-5H3.
What are the key properties of 4-(4-acetyl-2-methylphenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]butan-1-one?
4-(4-acetyl-2-methylphenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]butan-1-one has a molecular weight of 372.55 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-2-methylphenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 129209118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).