4-(5-tert-butyl-2-methylphenyl)-3-methyl-1-piperazin-1-ylbutan-1-one

C20H32N2O — CID 83935353

IUPAC4-(5-tert-butyl-2-methylphenyl)-3-methyl-1-piperazin-1-ylbutan-1-one
SMILESCc1ccc(C(C)(C)C)cc1CC(C)CC(=O)N1CCNCC1
InChIInChI=1S/C20H32N2O/c1-15(13-19(23)22-10-8-21-9-11-22)12-17-14-18(20(3,4)5)7-6-16(17)2/h6-7,14-15,21H,8-13H2,1-5H3
InChIKeyZCTXRMFYXVASFK-UHFFFAOYSA-N
MW316.49 g/mol
LogP3.29
Rot. Bonds4

About 4-(5-tert-butyl-2-methylphenyl)-3-methyl-1-piperazin-1-ylbutan-1-one

4-(5-tert-butyl-2-methylphenyl)-3-methyl-1-piperazin-1-ylbutan-1-one (PubChem CID 83935353) has the molecular formula C20H32N2O and a molecular weight of 316.49 g/mol. Its IUPAC name is 4-(5-tert-butyl-2-methylphenyl)-3-methyl-1-piperazin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-(5-tert-butyl-2-methylphenyl)-3-methyl-1-piperazin-1-ylbutan-1-one
PubChem CID83935353
Molecular FormulaC20H32N2O
Molecular Weight316.49 g/mol
Exact Mass316.25
IUPAC Name4-(5-tert-butyl-2-methylphenyl)-3-methyl-1-piperazin-1-ylbutan-1-one
SMILESCc1ccc(C(C)(C)C)cc1CC(C)CC(=O)N1CCNCC1
InChIInChI=1S/C20H32N2O/c1-15(13-19(23)22-10-8-21-9-11-22)12-17-14-18(20(3,4)5)7-6-16(17)2/h6-7,14-15,21H,8-13H2,1-5H3
InChIKeyZCTXRMFYXVASFK-UHFFFAOYSA-N
XLogP3.29
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-methoxy-2,5-dimethylphenyl)-3-methyl-1-piperazin-1-ylbutan-1-one
CID 83927800
4-(5-ethylthiophen-2-yl)-3-methyl-1-piperazin-1-ylbutan-1-one
CID 83929402
2-(5-tert-butyl-2-methoxyphenyl)-1-piperazin-1-ylethanone
CID 82134931
3-methyl-4-(5-methyl-2-propoxyphenyl)-1-piperazin-1-ylbutan-1-one
CID 83933523
4-(4-chlorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one
CID 83931157
(3R)-3,5,5-trimethyl-1-piperazin-1-ylhexan-1-one
CID 93256892
4-[2-(5-tert-butyl-2-methylphenyl)acetyl]piperazine-1-carbaldehyde
CID 110767542
1-(5-tert-butyl-2-methylphenyl)-2-piperazin-1-ylpropan-1-one
CID 82266176
4-(2-chloro-6-fluorophenyl)-3-methyl-1-piperazin-1-ylbutan-1-one
CID 83925251
4-amino-3-methyl-1-piperazin-1-ylbutan-1-one
CID 81072124
2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-1-piperazin-1-ylethanone
CID 82501377
1-(1,4-diazepan-1-yl)-4-(3-fluorophenyl)-3-methylbutan-1-one
CID 119418218

Frequently Asked Questions

What is the IUPAC name of 4-(5-tert-butyl-2-methylphenyl)-3-methyl-1-piperazin-1-ylbutan-1-one?
The IUPAC name of 4-(5-tert-butyl-2-methylphenyl)-3-methyl-1-piperazin-1-ylbutan-1-one (CID 83935353) is 4-(5-tert-butyl-2-methylphenyl)-3-methyl-1-piperazin-1-ylbutan-1-one.
What is the SMILES notation for 4-(5-tert-butyl-2-methylphenyl)-3-methyl-1-piperazin-1-ylbutan-1-one?
The canonical SMILES for 4-(5-tert-butyl-2-methylphenyl)-3-methyl-1-piperazin-1-ylbutan-1-one is Cc1ccc(C(C)(C)C)cc1CC(C)CC(=O)N1CCNCC1.
What is the InChIKey of 4-(5-tert-butyl-2-methylphenyl)-3-methyl-1-piperazin-1-ylbutan-1-one?
The InChIKey is ZCTXRMFYXVASFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O/c1-15(13-19(23)22-10-8-21-9-11-22)12-17-14-18(20(3,4)5)7-6-16(17)2/h6-7,14-15,21H,8-13H2,1-5H3.
What are the key properties of 4-(5-tert-butyl-2-methylphenyl)-3-methyl-1-piperazin-1-ylbutan-1-one?
4-(5-tert-butyl-2-methylphenyl)-3-methyl-1-piperazin-1-ylbutan-1-one has a molecular weight of 316.49 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-tert-butyl-2-methylphenyl)-3-methyl-1-piperazin-1-ylbutan-1-one is sourced from PubChem (CID 83935353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).