1-[2-(bromomethyl)-2-ethylbutyl]-4-ethylpiperazine-2,3-dione

C13H23BrN2O2 — CID 64998560

IUPAC1-[2-(bromomethyl)-2-ethylbutyl]-4-ethylpiperazine-2,3-dione
SMILESCCN1CCN(CC(CC)(CC)CBr)C(=O)C1=O
InChIInChI=1S/C13H23BrN2O2/c1-4-13(5-2,9-14)10-16-8-7-15(6-3)11(17)12(16)18/h4-10H2,1-3H3
InChIKeyXJQMEUGVRHWQOF-UHFFFAOYSA-N
MW319.24 g/mol
LogP1.88
Rot. Bonds6

About 1-[2-(bromomethyl)-2-ethylbutyl]-4-ethylpiperazine-2,3-dione

1-[2-(bromomethyl)-2-ethylbutyl]-4-ethylpiperazine-2,3-dione (PubChem CID 64998560) has the molecular formula C13H23BrN2O2 and a molecular weight of 319.24 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-2-ethylbutyl]-4-ethylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[2-(bromomethyl)-2-ethylbutyl]-4-ethylpiperazine-2,3-dione
PubChem CID64998560
Molecular FormulaC13H23BrN2O2
Molecular Weight319.24 g/mol
Exact Mass318.09
IUPAC Name1-[2-(bromomethyl)-2-ethylbutyl]-4-ethylpiperazine-2,3-dione
SMILESCCN1CCN(CC(CC)(CC)CBr)C(=O)C1=O
InChIInChI=1S/C13H23BrN2O2/c1-4-13(5-2,9-14)10-16-8-7-15(6-3)11(17)12(16)18/h4-10H2,1-3H3
InChIKeyXJQMEUGVRHWQOF-UHFFFAOYSA-N
XLogP1.88
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-2-ethylbutyl]-4-ethylpiperazine-2,3-dione?
The IUPAC name of 1-[2-(bromomethyl)-2-ethylbutyl]-4-ethylpiperazine-2,3-dione (CID 64998560) is 1-[2-(bromomethyl)-2-ethylbutyl]-4-ethylpiperazine-2,3-dione.
What is the SMILES notation for 1-[2-(bromomethyl)-2-ethylbutyl]-4-ethylpiperazine-2,3-dione?
The canonical SMILES for 1-[2-(bromomethyl)-2-ethylbutyl]-4-ethylpiperazine-2,3-dione is CCN1CCN(CC(CC)(CC)CBr)C(=O)C1=O.
What is the InChIKey of 1-[2-(bromomethyl)-2-ethylbutyl]-4-ethylpiperazine-2,3-dione?
The InChIKey is XJQMEUGVRHWQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN2O2/c1-4-13(5-2,9-14)10-16-8-7-15(6-3)11(17)12(16)18/h4-10H2,1-3H3.
What are the key properties of 1-[2-(bromomethyl)-2-ethylbutyl]-4-ethylpiperazine-2,3-dione?
1-[2-(bromomethyl)-2-ethylbutyl]-4-ethylpiperazine-2,3-dione has a molecular weight of 319.24 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-2-ethylbutyl]-4-ethylpiperazine-2,3-dione is sourced from PubChem (CID 64998560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).