4-(4-bromo-2-methylphenyl)-3-(2-hydroxyethyl)-1-methylpiperazin-2-one

C14H19BrN2O2 — CID 84607947

IUPAC4-(4-bromo-2-methylphenyl)-3-(2-hydroxyethyl)-1-methylpiperazin-2-one
SMILESCc1cc(Br)ccc1N1CCN(C)C(=O)C1CCO
InChIInChI=1S/C14H19BrN2O2/c1-10-9-11(15)3-4-12(10)17-7-6-16(2)14(19)13(17)5-8-18/h3-4,9,13,18H,5-8H2,1-2H3
InChIKeyOSIFYRXFTNLWCQ-UHFFFAOYSA-N
MW327.22 g/mol
LogP1.79
Rot. Bonds3

About 4-(4-bromo-2-methylphenyl)-3-(2-hydroxyethyl)-1-methylpiperazin-2-one

4-(4-bromo-2-methylphenyl)-3-(2-hydroxyethyl)-1-methylpiperazin-2-one (PubChem CID 84607947) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 4-(4-bromo-2-methylphenyl)-3-(2-hydroxyethyl)-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-(4-bromo-2-methylphenyl)-3-(2-hydroxyethyl)-1-methylpiperazin-2-one
PubChem CID84607947
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name4-(4-bromo-2-methylphenyl)-3-(2-hydroxyethyl)-1-methylpiperazin-2-one
SMILESCc1cc(Br)ccc1N1CCN(C)C(=O)C1CCO
InChIInChI=1S/C14H19BrN2O2/c1-10-9-11(15)3-4-12(10)17-7-6-16(2)14(19)13(17)5-8-18/h3-4,9,13,18H,5-8H2,1-2H3
InChIKeyOSIFYRXFTNLWCQ-UHFFFAOYSA-N
XLogP1.79
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-aminoethyl)-4-(4-bromo-2-methylphenyl)-1-methylpiperazin-2-one
CID 84606919
1-(4-bromo-2-methylphenyl)-3-(2-hydroxyethyl)-6-methylpiperazin-2-one
CID 84607798
4-(4-bromo-2-methylphenyl)-1-methylpiperazin-2-one
CID 117005223
2-[1-(4-bromo-2-methylphenyl)-4,6-dimethylpiperazin-2-yl]ethanol
CID 84608235
2-[1-(4-bromo-2-methylphenyl)-4,4-dimethylpiperidin-3-yl]ethanol
CID 117025606
2-[1-(4-bromo-2-methylphenyl)-3-oxo-1,4-diazepan-2-yl]acetonitrile
CID 84604852
(3R)-1-(4-bromo-2-methylphenyl)-3-propanoylpiperidin-2-one
CID 125450927
3-(2-amino-4-bromophenoxy)-1-methylpyrrolidin-2-one
CID 65431660
2-[4-(4-bromo-2-methylphenyl)morpholin-3-yl]acetic acid
CID 117009374
1-(4-bromo-2-methylphenyl)-3-ethyl-1,4-diazepane-2,5-dione
CID 64962609
2-(7-bromo-4-methyl-2,3-dihydro-1,4-benzothiazin-3-yl)ethanol
CID 84643766
1-(4-bromo-2-methylphenyl)-4-methyl-6-oxopiperazine-2-carboxylic acid
CID 84607580

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-methylphenyl)-3-(2-hydroxyethyl)-1-methylpiperazin-2-one?
The IUPAC name of 4-(4-bromo-2-methylphenyl)-3-(2-hydroxyethyl)-1-methylpiperazin-2-one (CID 84607947) is 4-(4-bromo-2-methylphenyl)-3-(2-hydroxyethyl)-1-methylpiperazin-2-one.
What is the SMILES notation for 4-(4-bromo-2-methylphenyl)-3-(2-hydroxyethyl)-1-methylpiperazin-2-one?
The canonical SMILES for 4-(4-bromo-2-methylphenyl)-3-(2-hydroxyethyl)-1-methylpiperazin-2-one is Cc1cc(Br)ccc1N1CCN(C)C(=O)C1CCO.
What is the InChIKey of 4-(4-bromo-2-methylphenyl)-3-(2-hydroxyethyl)-1-methylpiperazin-2-one?
The InChIKey is OSIFYRXFTNLWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-10-9-11(15)3-4-12(10)17-7-6-16(2)14(19)13(17)5-8-18/h3-4,9,13,18H,5-8H2,1-2H3.
What are the key properties of 4-(4-bromo-2-methylphenyl)-3-(2-hydroxyethyl)-1-methylpiperazin-2-one?
4-(4-bromo-2-methylphenyl)-3-(2-hydroxyethyl)-1-methylpiperazin-2-one has a molecular weight of 327.22 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-methylphenyl)-3-(2-hydroxyethyl)-1-methylpiperazin-2-one is sourced from PubChem (CID 84607947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).