3-(2-tert-butyl-4-methylphenoxy)-1-piperazin-1-ylpropan-1-one

C18H28N2O2 — CID 39306106

IUPAC3-(2-tert-butyl-4-methylphenoxy)-1-piperazin-1-ylpropan-1-one
SMILESCc1ccc(OCCC(=O)N2CCNCC2)c(C(C)(C)C)c1
InChIInChI=1S/C18H28N2O2/c1-14-5-6-16(15(13-14)18(2,3)4)22-12-7-17(21)20-10-8-19-9-11-20/h5-6,13,19H,7-12H2,1-4H3
InChIKeyASKWFEHCBFAROR-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.49
Rot. Bonds4

About 3-(2-tert-butyl-4-methylphenoxy)-1-piperazin-1-ylpropan-1-one

3-(2-tert-butyl-4-methylphenoxy)-1-piperazin-1-ylpropan-1-one (PubChem CID 39306106) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 3-(2-tert-butyl-4-methylphenoxy)-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(2-tert-butyl-4-methylphenoxy)-1-piperazin-1-ylpropan-1-one
PubChem CID39306106
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name3-(2-tert-butyl-4-methylphenoxy)-1-piperazin-1-ylpropan-1-one
SMILESCc1ccc(OCCC(=O)N2CCNCC2)c(C(C)(C)C)c1
InChIInChI=1S/C18H28N2O2/c1-14-5-6-16(15(13-14)18(2,3)4)22-12-7-17(21)20-10-8-19-9-11-20/h5-6,13,19H,7-12H2,1-4H3
InChIKeyASKWFEHCBFAROR-UHFFFAOYSA-N
XLogP2.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(2-tert-butyl-4-methylphenoxy)pentyl]piperazine
CID 5223642
1-(azocan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one
CID 55575535
3-(4-chloro-2-methylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 55085396
3-(2,4-dimethylphenoxy)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 119578824
3-(3-methylphenoxy)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119402035
1-[4-[2-(2-tert-butyl-4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 108546462
4-(5-methyl-2-propoxyphenyl)-1-piperazin-1-ylbutan-1-one
CID 83933517
1-(4-acetyl-1,4-diazepan-1-yl)-3-(2,4-dimethylphenoxy)propan-1-one
CID 134035369
1-[4-(2-tert-butyl-4-methylphenoxy)butyl]pyrrolidine
CID 2263098
2-[2-(2,5-dimethylphenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone
CID 119915450
3-methyl-4-(5-methyl-2-propoxyphenyl)-1-piperazin-1-ylbutan-1-one
CID 83933523
3-(3,4-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 39257182

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butyl-4-methylphenoxy)-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 3-(2-tert-butyl-4-methylphenoxy)-1-piperazin-1-ylpropan-1-one (CID 39306106) is 3-(2-tert-butyl-4-methylphenoxy)-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 3-(2-tert-butyl-4-methylphenoxy)-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 3-(2-tert-butyl-4-methylphenoxy)-1-piperazin-1-ylpropan-1-one is Cc1ccc(OCCC(=O)N2CCNCC2)c(C(C)(C)C)c1.
What is the InChIKey of 3-(2-tert-butyl-4-methylphenoxy)-1-piperazin-1-ylpropan-1-one?
The InChIKey is ASKWFEHCBFAROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-14-5-6-16(15(13-14)18(2,3)4)22-12-7-17(21)20-10-8-19-9-11-20/h5-6,13,19H,7-12H2,1-4H3.
What are the key properties of 3-(2-tert-butyl-4-methylphenoxy)-1-piperazin-1-ylpropan-1-one?
3-(2-tert-butyl-4-methylphenoxy)-1-piperazin-1-ylpropan-1-one has a molecular weight of 304.43 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-tert-butyl-4-methylphenoxy)-1-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 39306106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).