1-(4-bromo-3,5-dimethylphenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione

C16H21BrN2O2 — CID 107580140

IUPAC1-(4-bromo-3,5-dimethylphenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione
SMILESCc1cc(N2C(=O)C(C(C)C)NC(=O)C2C)cc(C)c1Br
InChIInChI=1S/C16H21BrN2O2/c1-8(2)14-16(21)19(11(5)15(20)18-14)12-6-9(3)13(17)10(4)7-12/h6-8,11,14H,1-5H3,(H,18,20)
InChIKeyBAAARSMUXYHJGA-UHFFFAOYSA-N
MW353.26 g/mol
LogP2.94
Rot. Bonds2

About 1-(4-bromo-3,5-dimethylphenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione

1-(4-bromo-3,5-dimethylphenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione (PubChem CID 107580140) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylphenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylphenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione
PubChem CID107580140
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name1-(4-bromo-3,5-dimethylphenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione
SMILESCc1cc(N2C(=O)C(C(C)C)NC(=O)C2C)cc(C)c1Br
InChIInChI=1S/C16H21BrN2O2/c1-8(2)14-16(21)19(11(5)15(20)18-14)12-6-9(3)13(17)10(4)7-12/h6-8,11,14H,1-5H3,(H,18,20)
InChIKeyBAAARSMUXYHJGA-UHFFFAOYSA-N
XLogP2.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione (CID 107580140) is 1-(4-bromo-3,5-dimethylphenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylphenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for 1-(4-bromo-3,5-dimethylphenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione is Cc1cc(N2C(=O)C(C(C)C)NC(=O)C2C)cc(C)c1Br.
What is the InChIKey of 1-(4-bromo-3,5-dimethylphenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione?
The InChIKey is BAAARSMUXYHJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-8(2)14-16(21)19(11(5)15(20)18-14)12-6-9(3)13(17)10(4)7-12/h6-8,11,14H,1-5H3,(H,18,20).
What are the key properties of 1-(4-bromo-3,5-dimethylphenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione?
1-(4-bromo-3,5-dimethylphenyl)-6-methyl-3-propan-2-ylpiperazine-2,5-dione has a molecular weight of 353.26 g/mol, XLogP of 2.94, 2 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)-6-methyl-3-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 107580140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).