1-[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

C18H28N2O2 — CID 111476546

IUPAC1-[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCc1ccc(C(O)CN2CCN(C(=O)C(C)(C)C)CC2)cc1
InChIInChI=1S/C18H28N2O2/c1-14-5-7-15(8-6-14)16(21)13-19-9-11-20(12-10-19)17(22)18(2,3)4/h5-8,16,21H,9-13H2,1-4H3
InChIKeyAVBYKQNDLOEXPF-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.22
Rot. Bonds3

About 1-[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 111476546) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID111476546
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name1-[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCc1ccc(C(O)CN2CCN(C(=O)C(C)(C)C)CC2)cc1
InChIInChI=1S/C18H28N2O2/c1-14-5-7-15(8-6-14)16(21)13-19-9-11-20(12-10-19)17(22)18(2,3)4/h5-8,16,21H,9-13H2,1-4H3
InChIKeyAVBYKQNDLOEXPF-UHFFFAOYSA-N
XLogP2.22
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aziridin-1-yl)-1-(4-methylphenyl)ethanol
CID 82125221
1-[4-[2-(2,6-difluorophenyl)-2-hydroxyethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110897851
[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 111476671
2-amino-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]-2-phenylpropan-1-one
CID 120596642
2-(4-ethyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)ethanol
CID 111476786
1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone
CID 111476069
1-[4-[2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]propan-1-one
CID 110922561
2,2-dimethyl-1-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-1-one
CID 110399044
(2R)-2-hydroxy-2-[1-[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]piperidin-4-yl]acetamide
CID 129489844
ethyl 4-[2-(4-chlorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 11066955
2,6-ditert-butyl-4-[[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]methyl]phenol
CID 143932145
1-[4-(3-amino-2-hydroxypropyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 82023470

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (CID 111476546) is 1-[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is Cc1ccc(C(O)CN2CCN(C(=O)C(C)(C)C)CC2)cc1.
What is the InChIKey of 1-[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is AVBYKQNDLOEXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-14-5-7-15(8-6-14)16(21)13-19-9-11-20(12-10-19)17(22)18(2,3)4/h5-8,16,21H,9-13H2,1-4H3.
What are the key properties of 1-[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 304.43 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 111476546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).