4-(4-bromo-2-methylphenyl)-6-[2-(methylamino)ethyl]piperazin-2-one

C14H20BrN3O — CID 84607052

IUPAC4-(4-bromo-2-methylphenyl)-6-[2-(methylamino)ethyl]piperazin-2-one
SMILESCNCCC1CN(c2ccc(Br)cc2C)CC(=O)N1
InChIInChI=1S/C14H20BrN3O/c1-10-7-11(15)3-4-13(10)18-8-12(5-6-16-2)17-14(19)9-18/h3-4,7,12,16H,5-6,8-9H2,1-2H3,(H,17,19)
InChIKeyRUYBSGRQODXYII-UHFFFAOYSA-N
MW326.24 g/mol
LogP1.67
Rot. Bonds4

About 4-(4-bromo-2-methylphenyl)-6-[2-(methylamino)ethyl]piperazin-2-one

4-(4-bromo-2-methylphenyl)-6-[2-(methylamino)ethyl]piperazin-2-one (PubChem CID 84607052) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is 4-(4-bromo-2-methylphenyl)-6-[2-(methylamino)ethyl]piperazin-2-one.

Molecular Properties

Compound Name4-(4-bromo-2-methylphenyl)-6-[2-(methylamino)ethyl]piperazin-2-one
PubChem CID84607052
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Name4-(4-bromo-2-methylphenyl)-6-[2-(methylamino)ethyl]piperazin-2-one
SMILESCNCCC1CN(c2ccc(Br)cc2C)CC(=O)N1
InChIInChI=1S/C14H20BrN3O/c1-10-7-11(15)3-4-13(10)18-8-12(5-6-16-2)17-14(19)9-18/h3-4,7,12,16H,5-6,8-9H2,1-2H3,(H,17,19)
InChIKeyRUYBSGRQODXYII-UHFFFAOYSA-N
XLogP1.67
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-methylphenyl)-6-[2-(methylamino)ethyl]piperazin-2-one?
The IUPAC name of 4-(4-bromo-2-methylphenyl)-6-[2-(methylamino)ethyl]piperazin-2-one (CID 84607052) is 4-(4-bromo-2-methylphenyl)-6-[2-(methylamino)ethyl]piperazin-2-one.
What is the SMILES notation for 4-(4-bromo-2-methylphenyl)-6-[2-(methylamino)ethyl]piperazin-2-one?
The canonical SMILES for 4-(4-bromo-2-methylphenyl)-6-[2-(methylamino)ethyl]piperazin-2-one is CNCCC1CN(c2ccc(Br)cc2C)CC(=O)N1.
What is the InChIKey of 4-(4-bromo-2-methylphenyl)-6-[2-(methylamino)ethyl]piperazin-2-one?
The InChIKey is RUYBSGRQODXYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O/c1-10-7-11(15)3-4-13(10)18-8-12(5-6-16-2)17-14(19)9-18/h3-4,7,12,16H,5-6,8-9H2,1-2H3,(H,17,19).
What are the key properties of 4-(4-bromo-2-methylphenyl)-6-[2-(methylamino)ethyl]piperazin-2-one?
4-(4-bromo-2-methylphenyl)-6-[2-(methylamino)ethyl]piperazin-2-one has a molecular weight of 326.24 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-methylphenyl)-6-[2-(methylamino)ethyl]piperazin-2-one is sourced from PubChem (CID 84607052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).