1-(4-bromo-2-methylphenyl)-3-(2-hydroxyethyl)-6-methylpiperazin-2-one

C14H19BrN2O2 — CID 84607798

IUPAC1-(4-bromo-2-methylphenyl)-3-(2-hydroxyethyl)-6-methylpiperazin-2-one
SMILESCc1cc(Br)ccc1N1C(=O)C(CCO)NCC1C
InChIInChI=1S/C14H19BrN2O2/c1-9-7-11(15)3-4-13(9)17-10(2)8-16-12(5-6-18)14(17)19/h3-4,7,10,12,16,18H,5-6,8H2,1-2H3
InChIKeyXDRAJZRCDOFQCJ-UHFFFAOYSA-N
MW327.22 g/mol
LogP1.83
Rot. Bonds3

About 1-(4-bromo-2-methylphenyl)-3-(2-hydroxyethyl)-6-methylpiperazin-2-one

1-(4-bromo-2-methylphenyl)-3-(2-hydroxyethyl)-6-methylpiperazin-2-one (PubChem CID 84607798) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-3-(2-hydroxyethyl)-6-methylpiperazin-2-one.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-3-(2-hydroxyethyl)-6-methylpiperazin-2-one
PubChem CID84607798
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name1-(4-bromo-2-methylphenyl)-3-(2-hydroxyethyl)-6-methylpiperazin-2-one
SMILESCc1cc(Br)ccc1N1C(=O)C(CCO)NCC1C
InChIInChI=1S/C14H19BrN2O2/c1-9-7-11(15)3-4-13(9)17-10(2)8-16-12(5-6-18)14(17)19/h3-4,7,10,12,16,18H,5-6,8H2,1-2H3
InChIKeyXDRAJZRCDOFQCJ-UHFFFAOYSA-N
XLogP1.83
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-3-(2-hydroxyethyl)-6-methylpiperazin-2-one?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-3-(2-hydroxyethyl)-6-methylpiperazin-2-one (CID 84607798) is 1-(4-bromo-2-methylphenyl)-3-(2-hydroxyethyl)-6-methylpiperazin-2-one.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-3-(2-hydroxyethyl)-6-methylpiperazin-2-one?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-3-(2-hydroxyethyl)-6-methylpiperazin-2-one is Cc1cc(Br)ccc1N1C(=O)C(CCO)NCC1C.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-3-(2-hydroxyethyl)-6-methylpiperazin-2-one?
The InChIKey is XDRAJZRCDOFQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-9-7-11(15)3-4-13(9)17-10(2)8-16-12(5-6-18)14(17)19/h3-4,7,10,12,16,18H,5-6,8H2,1-2H3.
What are the key properties of 1-(4-bromo-2-methylphenyl)-3-(2-hydroxyethyl)-6-methylpiperazin-2-one?
1-(4-bromo-2-methylphenyl)-3-(2-hydroxyethyl)-6-methylpiperazin-2-one has a molecular weight of 327.22 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-3-(2-hydroxyethyl)-6-methylpiperazin-2-one is sourced from PubChem (CID 84607798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).