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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Related Compounds

1-[1-(4-bromo-2-methylphenyl)pyrrolidin-3-yl]-N-methylmethanamine
CID 62511575
2-(6-bromo-1,2,3,4-tetrahydroquinolin-2-yl)-N-methylethanamine
CID 84641162
2-[4-(4-bromo-2-methylphenyl)-6-methylpiperazin-2-yl]acetic acid
CID 84607841
4-[5-bromo-2-(methylaminomethyl)phenyl]piperazine-2,6-dione
CID 66085166
1-(4-bromo-2-methylphenyl)piperidine-3-carboxylic acid
CID 117008239
1-(4-bromo-2-methylphenyl)-3-ethyl-1,4-diazepane-2,5-dione
CID 64962609
4-(4-bromo-2-methylphenyl)-1-methylpiperazin-2-one
CID 117005223
1-(4-bromo-2-methylphenyl)-4-methyl-6-oxopiperazine-2-carboxylic acid
CID 84607580
2-(4-bromo-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939752
2-[4-(4-bromo-2-methylphenyl)-6-methyl-1,4-diazepan-2-yl]acetonitrile
CID 84605138
4-(4-bromo-2-methylphenyl)-N-(3-methylbutyl)piperazine-1-carboxamide
CID 113110767
1-[1-(4-bromo-2-methylphenyl)-4,6-dimethylpiperazin-2-yl]-N-methylmethanamine
CID 84607264

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).