1-(2,6-dimethylphenyl)-3-methyl-3-piperazin-1-ylbutan-2-one

C17H26N2O — CID 116599184

IUPAC1-(2,6-dimethylphenyl)-3-methyl-3-piperazin-1-ylbutan-2-one
SMILESCc1cccc(C)c1CC(=O)C(C)(C)N1CCNCC1
InChIInChI=1S/C17H26N2O/c1-13-6-5-7-14(2)15(13)12-16(20)17(3,4)19-10-8-18-9-11-19/h5-7,18H,8-12H2,1-4H3
InChIKeyZSSLSXLPAJXSQU-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.10
Rot. Bonds4

About 1-(2,6-dimethylphenyl)-3-methyl-3-piperazin-1-ylbutan-2-one

1-(2,6-dimethylphenyl)-3-methyl-3-piperazin-1-ylbutan-2-one (PubChem CID 116599184) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-methyl-3-piperazin-1-ylbutan-2-one.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-methyl-3-piperazin-1-ylbutan-2-one
PubChem CID116599184
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name1-(2,6-dimethylphenyl)-3-methyl-3-piperazin-1-ylbutan-2-one
SMILESCc1cccc(C)c1CC(=O)C(C)(C)N1CCNCC1
InChIInChI=1S/C17H26N2O/c1-13-6-5-7-14(2)15(13)12-16(20)17(3,4)19-10-8-18-9-11-19/h5-7,18H,8-12H2,1-4H3
InChIKeyZSSLSXLPAJXSQU-UHFFFAOYSA-N
XLogP2.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chlorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one
CID 116599192
1-(2-methoxyphenyl)-3-methyl-3-piperazin-1-ylbutan-2-one
CID 116599315
1-(2-bromo-4-fluorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one
CID 116599131
3-bromo-1-(2,6-dimethylphenyl)-3-methylbutan-2-one
CID 157470382
1-(3,5-difluorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one
CID 105412044
1-(2,5-dichlorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one
CID 116599238
3-(2,6-dimethylphenyl)-1-piperazin-1-ylpropan-1-one
CID 110833337
3-amino-1-(2,6-dimethylphenyl)-4,4,4-trifluoro-3-methylbutan-2-one
CID 116592982
4-methyl-1-methylsulfonyl-4-piperazin-1-ylpentan-3-one
CID 116599289
2-methyl-2-piperazin-1-ylhept-6-en-3-one
CID 116599139
1-cyclopropyl-3-methyl-3-piperazin-1-ylbutan-2-one
CID 116599296
N,2-dimethyl-N-[(3-methylphenyl)methyl]-2-piperazin-1-ylpropanamide
CID 80547402

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-methyl-3-piperazin-1-ylbutan-2-one?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-methyl-3-piperazin-1-ylbutan-2-one (CID 116599184) is 1-(2,6-dimethylphenyl)-3-methyl-3-piperazin-1-ylbutan-2-one.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-methyl-3-piperazin-1-ylbutan-2-one?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-methyl-3-piperazin-1-ylbutan-2-one is Cc1cccc(C)c1CC(=O)C(C)(C)N1CCNCC1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-methyl-3-piperazin-1-ylbutan-2-one?
The InChIKey is ZSSLSXLPAJXSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-13-6-5-7-14(2)15(13)12-16(20)17(3,4)19-10-8-18-9-11-19/h5-7,18H,8-12H2,1-4H3.
What are the key properties of 1-(2,6-dimethylphenyl)-3-methyl-3-piperazin-1-ylbutan-2-one?
1-(2,6-dimethylphenyl)-3-methyl-3-piperazin-1-ylbutan-2-one has a molecular weight of 274.41 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-methyl-3-piperazin-1-ylbutan-2-one is sourced from PubChem (CID 116599184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).