1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone

C16H24N2O2 — CID 111476069

IUPAC1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CC(O)c2cc(C)cc(C)c2)CC1
InChIInChI=1S/C16H24N2O2/c1-12-8-13(2)10-15(9-12)16(20)11-17-4-6-18(7-5-17)14(3)19/h8-10,16,20H,4-7,11H2,1-3H3
InChIKeyNJQYPESOPBBRCG-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.50
Rot. Bonds3

About 1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone

1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone (PubChem CID 111476069) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone
PubChem CID111476069
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CC(O)c2cc(C)cc(C)c2)CC1
InChIInChI=1S/C16H24N2O2/c1-12-8-13(2)10-15(9-12)16(20)11-17-4-6-18(7-5-17)14(3)19/h8-10,16,20H,4-7,11H2,1-3H3
InChIKeyNJQYPESOPBBRCG-UHFFFAOYSA-N
XLogP1.50
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2,2-difluoroethyl)piperazin-1-yl]-1-(3,5-dimethylphenyl)ethanol
CID 111487620
2-(azepan-1-yl)-1-(3,5-dimethylphenyl)ethanol
CID 79040152
2-(4-tert-butylpiperazin-1-yl)-1-(3,5-dimethylphenyl)ethanol
CID 79037151
1-(3,5-dimethylphenyl)-2-(4,4-dimethylpiperidin-1-yl)ethanol
CID 79037737
1-[4-[2-(3-bromophenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone
CID 110885594
1-[4-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone
CID 95285863
1-(3,5-dimethylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]ethanol
CID 111476430
1-(3,5-dimethylphenyl)-2-[4-(methoxymethyl)piperidin-1-yl]ethanol
CID 79037989
1-[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 111476546
2-(aziridin-1-yl)-1-(4-methylphenyl)ethanol
CID 82125221
[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 111476671
1-[4-[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 95138379

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone (CID 111476069) is 1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(CC(O)c2cc(C)cc(C)c2)CC1.
What is the InChIKey of 1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone?
The InChIKey is NJQYPESOPBBRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-12-8-13(2)10-15(9-12)16(20)11-17-4-6-18(7-5-17)14(3)19/h8-10,16,20H,4-7,11H2,1-3H3.
What are the key properties of 1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone?
1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone has a molecular weight of 276.38 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 111476069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).