1-(4-bromo-3,5-dimethylphenyl)-3-butan-2-ylpiperazine-2,5-dione

C16H21BrN2O2 — CID 107580171

IUPAC1-(4-bromo-3,5-dimethylphenyl)-3-butan-2-ylpiperazine-2,5-dione
SMILESCCC(C)C1NC(=O)CN(c2cc(C)c(Br)c(C)c2)C1=O
InChIInChI=1S/C16H21BrN2O2/c1-5-9(2)15-16(21)19(8-13(20)18-15)12-6-10(3)14(17)11(4)7-12/h6-7,9,15H,5,8H2,1-4H3,(H,18,20)
InChIKeyNZTGYIGSXBZGLX-UHFFFAOYSA-N
MW353.26 g/mol
LogP2.94
Rot. Bonds3

About 1-(4-bromo-3,5-dimethylphenyl)-3-butan-2-ylpiperazine-2,5-dione

1-(4-bromo-3,5-dimethylphenyl)-3-butan-2-ylpiperazine-2,5-dione (PubChem CID 107580171) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylphenyl)-3-butan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylphenyl)-3-butan-2-ylpiperazine-2,5-dione
PubChem CID107580171
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name1-(4-bromo-3,5-dimethylphenyl)-3-butan-2-ylpiperazine-2,5-dione
SMILESCCC(C)C1NC(=O)CN(c2cc(C)c(Br)c(C)c2)C1=O
InChIInChI=1S/C16H21BrN2O2/c1-5-9(2)15-16(21)19(8-13(20)18-15)12-6-10(3)14(17)11(4)7-12/h6-7,9,15H,5,8H2,1-4H3,(H,18,20)
InChIKeyNZTGYIGSXBZGLX-UHFFFAOYSA-N
XLogP2.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-butan-2-yl-1-(3-ethylphenyl)piperazine-2,5-dione
CID 64959213
3-butan-2-yl-1-(1-methylpyrazol-4-yl)piperazine-2,5-dione
CID 64960454
3-butan-2-yl-1-thiophen-3-ylpiperazine-2,5-dione
CID 66355639
1-(3-bromo-5-methylphenyl)-3-butan-2-yl-1,4-diazepane-2,5-dione
CID 107580303
1-(4-bromo-2-chlorophenyl)-3-butan-2-ylpiperazine-2,5-dione
CID 64963427
1-(4-bromo-3-methylphenyl)-3-propan-2-ylpiperazine-2,5-dione
CID 64962128
3-butan-2-yl-1-(4-methyl-3-pyridinyl)piperazine-2,5-dione
CID 64970698
3-butan-2-yl-1-(4-fluoro-3-methoxyphenyl)piperazine-2,5-dione
CID 114840990
3-butan-2-yl-1-methylpiperazine-2,5-dione
CID 64880533
3-butan-2-yl-1-(2,6-difluorophenyl)piperazine-2,5-dione
CID 64960024
3-butan-2-yl-1-(2-chlorophenyl)piperazine-2,5-dione
CID 64962602
3-butan-2-yl-1-(2-chloro-5-fluorophenyl)piperazine-2,5-dione
CID 107531624

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-3-butan-2-ylpiperazine-2,5-dione?
The IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-3-butan-2-ylpiperazine-2,5-dione (CID 107580171) is 1-(4-bromo-3,5-dimethylphenyl)-3-butan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylphenyl)-3-butan-2-ylpiperazine-2,5-dione?
The canonical SMILES for 1-(4-bromo-3,5-dimethylphenyl)-3-butan-2-ylpiperazine-2,5-dione is CCC(C)C1NC(=O)CN(c2cc(C)c(Br)c(C)c2)C1=O.
What is the InChIKey of 1-(4-bromo-3,5-dimethylphenyl)-3-butan-2-ylpiperazine-2,5-dione?
The InChIKey is NZTGYIGSXBZGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-5-9(2)15-16(21)19(8-13(20)18-15)12-6-10(3)14(17)11(4)7-12/h6-7,9,15H,5,8H2,1-4H3,(H,18,20).
What are the key properties of 1-(4-bromo-3,5-dimethylphenyl)-3-butan-2-ylpiperazine-2,5-dione?
1-(4-bromo-3,5-dimethylphenyl)-3-butan-2-ylpiperazine-2,5-dione has a molecular weight of 353.26 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylphenyl)-3-butan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 107580171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).