1-(5-tert-butyl-2-methylphenyl)-2-piperazin-1-ylpropan-1-one

C18H28N2O — CID 82266176

IUPAC1-(5-tert-butyl-2-methylphenyl)-2-piperazin-1-ylpropan-1-one
SMILESCc1ccc(C(C)(C)C)cc1C(=O)C(C)N1CCNCC1
InChIInChI=1S/C18H28N2O/c1-13-6-7-15(18(3,4)5)12-16(13)17(21)14(2)20-10-8-19-9-11-20/h6-7,12,14,19H,8-11H2,1-5H3
InChIKeyUXJONSPNFGPNOY-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.77
Rot. Bonds3

About 1-(5-tert-butyl-2-methylphenyl)-2-piperazin-1-ylpropan-1-one

1-(5-tert-butyl-2-methylphenyl)-2-piperazin-1-ylpropan-1-one (PubChem CID 82266176) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-methylphenyl)-2-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-(5-tert-butyl-2-methylphenyl)-2-piperazin-1-ylpropan-1-one
PubChem CID82266176
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name1-(5-tert-butyl-2-methylphenyl)-2-piperazin-1-ylpropan-1-one
SMILESCc1ccc(C(C)(C)C)cc1C(=O)C(C)N1CCNCC1
InChIInChI=1S/C18H28N2O/c1-13-6-7-15(18(3,4)5)12-16(13)17(21)14(2)20-10-8-19-9-11-20/h6-7,12,14,19H,8-11H2,1-5H3
InChIKeyUXJONSPNFGPNOY-UHFFFAOYSA-N
XLogP2.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-methylphenyl)-2-piperazin-1-ylpropan-1-one?
The IUPAC name of 1-(5-tert-butyl-2-methylphenyl)-2-piperazin-1-ylpropan-1-one (CID 82266176) is 1-(5-tert-butyl-2-methylphenyl)-2-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 1-(5-tert-butyl-2-methylphenyl)-2-piperazin-1-ylpropan-1-one?
The canonical SMILES for 1-(5-tert-butyl-2-methylphenyl)-2-piperazin-1-ylpropan-1-one is Cc1ccc(C(C)(C)C)cc1C(=O)C(C)N1CCNCC1.
What is the InChIKey of 1-(5-tert-butyl-2-methylphenyl)-2-piperazin-1-ylpropan-1-one?
The InChIKey is UXJONSPNFGPNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-13-6-7-15(18(3,4)5)12-16(13)17(21)14(2)20-10-8-19-9-11-20/h6-7,12,14,19H,8-11H2,1-5H3.
What are the key properties of 1-(5-tert-butyl-2-methylphenyl)-2-piperazin-1-ylpropan-1-one?
1-(5-tert-butyl-2-methylphenyl)-2-piperazin-1-ylpropan-1-one has a molecular weight of 288.44 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-methylphenyl)-2-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 82266176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).