1-(5-bromo-2-methylphenyl)-6-ethyl-3-propan-2-ylpiperazine-2,5-dione

C16H21BrN2O2 — CID 64963646

IUPAC1-(5-bromo-2-methylphenyl)-6-ethyl-3-propan-2-ylpiperazine-2,5-dione
SMILESCCC1C(=O)NC(C(C)C)C(=O)N1c1cc(Br)ccc1C
InChIInChI=1S/C16H21BrN2O2/c1-5-12-15(20)18-14(9(2)3)16(21)19(12)13-8-11(17)7-6-10(13)4/h6-9,12,14H,5H2,1-4H3,(H,18,20)
InChIKeyNTPPFISMHQDDIM-UHFFFAOYSA-N
MW353.26 g/mol
LogP3.02
Rot. Bonds3

About 1-(5-bromo-2-methylphenyl)-6-ethyl-3-propan-2-ylpiperazine-2,5-dione

1-(5-bromo-2-methylphenyl)-6-ethyl-3-propan-2-ylpiperazine-2,5-dione (PubChem CID 64963646) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)-6-ethyl-3-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)-6-ethyl-3-propan-2-ylpiperazine-2,5-dione
PubChem CID64963646
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name1-(5-bromo-2-methylphenyl)-6-ethyl-3-propan-2-ylpiperazine-2,5-dione
SMILESCCC1C(=O)NC(C(C)C)C(=O)N1c1cc(Br)ccc1C
InChIInChI=1S/C16H21BrN2O2/c1-5-12-15(20)18-14(9(2)3)16(21)19(12)13-8-11(17)7-6-10(13)4/h6-9,12,14H,5H2,1-4H3,(H,18,20)
InChIKeyNTPPFISMHQDDIM-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,4-dibromophenyl)-6-ethyl-3-propan-2-ylpiperazine-2,5-dione
CID 64965221
6-ethyl-1-(3-fluoro-4-methylphenyl)-3-propan-2-ylpiperazine-2,5-dione
CID 64958396
1-(2,6-dibromophenyl)-6-ethyl-3-propan-2-ylpiperazine-2,5-dione
CID 107604069
2-(5-bromo-2-methylphenyl)-3-ethyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79924150
1-(5-bromo-2-fluorophenyl)-6-ethyl-3-methylpiperazine-2,5-dione
CID 64961128
1-(1,3-dimethylpyrazol-4-yl)-6-ethyl-3-propan-2-ylpiperazine-2,5-dione
CID 102807635
1-(2,6-difluorophenyl)-6-ethyl-3-propan-2-ylpiperazine-2,5-dione
CID 64959896
1-(5-chloro-2-methylphenyl)-6-ethyl-3-methylpiperazine-2,5-dione
CID 64961373
1-(5-chloro-2-methylphenyl)-3,6-diethylpiperazine-2,5-dione
CID 64961428
1-(4-bromo-2-chlorophenyl)-3,6-diethylpiperazine-2,5-dione
CID 64963355
1-(4-chloro-3-fluorophenyl)-6-ethyl-3-propan-2-ylpiperazine-2,5-dione
CID 64964838
1-(5-bromo-2-methylphenyl)-3,6-dimethylpiperazine-2,5-dione
CID 64963800

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)-6-ethyl-3-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of 1-(5-bromo-2-methylphenyl)-6-ethyl-3-propan-2-ylpiperazine-2,5-dione (CID 64963646) is 1-(5-bromo-2-methylphenyl)-6-ethyl-3-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)-6-ethyl-3-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)-6-ethyl-3-propan-2-ylpiperazine-2,5-dione is CCC1C(=O)NC(C(C)C)C(=O)N1c1cc(Br)ccc1C.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)-6-ethyl-3-propan-2-ylpiperazine-2,5-dione?
The InChIKey is NTPPFISMHQDDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-5-12-15(20)18-14(9(2)3)16(21)19(12)13-8-11(17)7-6-10(13)4/h6-9,12,14H,5H2,1-4H3,(H,18,20).
What are the key properties of 1-(5-bromo-2-methylphenyl)-6-ethyl-3-propan-2-ylpiperazine-2,5-dione?
1-(5-bromo-2-methylphenyl)-6-ethyl-3-propan-2-ylpiperazine-2,5-dione has a molecular weight of 353.26 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)-6-ethyl-3-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 64963646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).