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

C16H21BrN2O2 — CID 82749874

IUPAC1-(2-bromo-5-methylphenyl)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione
SMILESCCC1NC(=O)C(C(C)C)N(c2cc(C)ccc2Br)C1=O
InChIInChI=1S/C16H21BrN2O2/c1-5-12-16(21)19(14(9(2)3)15(20)18-12)13-8-10(4)6-7-11(13)17/h6-9,12,14H,5H2,1-4H3,(H,18,20)
InChIKeyRABFVHKROGJACA-UHFFFAOYSA-N
MW353.26 g/mol
LogP3.02
Rot. Bonds3

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

1-(2-bromo-5-methylphenyl)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione (PubChem CID 82749874) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 1-(2-bromo-5-methylphenyl)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(2-bromo-5-methylphenyl)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione
PubChem CID82749874
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name1-(2-bromo-5-methylphenyl)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione
SMILESCCC1NC(=O)C(C(C)C)N(c2cc(C)ccc2Br)C1=O
InChIInChI=1S/C16H21BrN2O2/c1-5-12-16(21)19(14(9(2)3)15(20)18-12)13-8-10(4)6-7-11(13)17/h6-9,12,14H,5H2,1-4H3,(H,18,20)
InChIKeyRABFVHKROGJACA-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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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methylphenyl)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione?
The IUPAC name of 1-(2-bromo-5-methylphenyl)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione (CID 82749874) is 1-(2-bromo-5-methylphenyl)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione.
What is the SMILES notation for 1-(2-bromo-5-methylphenyl)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione?
The canonical SMILES for 1-(2-bromo-5-methylphenyl)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione is CCC1NC(=O)C(C(C)C)N(c2cc(C)ccc2Br)C1=O.
What is the InChIKey of 1-(2-bromo-5-methylphenyl)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione?
The InChIKey is RABFVHKROGJACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-5-12-16(21)19(14(9(2)3)15(20)18-12)13-8-10(4)6-7-11(13)17/h6-9,12,14H,5H2,1-4H3,(H,18,20).
What are the key properties of 1-(2-bromo-5-methylphenyl)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione?
1-(2-bromo-5-methylphenyl)-3-ethyl-6-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-(2-bromo-5-methylphenyl)-3-ethyl-6-propan-2-ylpiperazine-2,5-dione is sourced from PubChem (CID 82749874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).