1-[4-(3-tert-butylphenyl)piperazin-1-yl]propan-1-one

C17H26N2O — CID 118565768

IUPAC1-[4-(3-tert-butylphenyl)piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2cccc(C(C)(C)C)c2)CC1
InChIInChI=1S/C17H26N2O/c1-5-16(20)19-11-9-18(10-12-19)15-8-6-7-14(13-15)17(2,3)4/h6-8,13H,5,9-12H2,1-4H3
InChIKeyZHAHJJVIQSSRFW-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.04
Rot. Bonds2

About 1-[4-(3-tert-butylphenyl)piperazin-1-yl]propan-1-one

1-[4-(3-tert-butylphenyl)piperazin-1-yl]propan-1-one (PubChem CID 118565768) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-[4-(3-tert-butylphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(3-tert-butylphenyl)piperazin-1-yl]propan-1-one
PubChem CID118565768
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name1-[4-(3-tert-butylphenyl)piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(c2cccc(C(C)(C)C)c2)CC1
InChIInChI=1S/C17H26N2O/c1-5-16(20)19-11-9-18(10-12-19)15-8-6-7-14(13-15)17(2,3)4/h6-8,13H,5,9-12H2,1-4H3
InChIKeyZHAHJJVIQSSRFW-UHFFFAOYSA-N
XLogP3.04
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
CID 110873765
1-tert-butyl-4-(3-tert-butylphenyl)piperazine
CID 66600668
1-[4-(4-pyrrol-1-ylphenyl)piperazin-1-yl]propan-1-one
CID 91674743
1-[4-(4-chloro-3-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 143061636
4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 5222838
1-(3-phenylimidazolidin-1-yl)propan-1-one
CID 102279123
1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 3659016
3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 78769873
1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 113080051
1-[4-(2,6-difluorophenyl)piperazin-1-yl]propan-1-one
CID 113081212
2-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 134059598

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-tert-butylphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-(3-tert-butylphenyl)piperazin-1-yl]propan-1-one (CID 118565768) is 1-[4-(3-tert-butylphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(3-tert-butylphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(3-tert-butylphenyl)piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(c2cccc(C(C)(C)C)c2)CC1.
What is the InChIKey of 1-[4-(3-tert-butylphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is ZHAHJJVIQSSRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-5-16(20)19-11-9-18(10-12-19)15-8-6-7-14(13-15)17(2,3)4/h6-8,13H,5,9-12H2,1-4H3.
What are the key properties of 1-[4-(3-tert-butylphenyl)piperazin-1-yl]propan-1-one?
1-[4-(3-tert-butylphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 274.41 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-tert-butylphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 118565768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).