4-bromo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,3-dimethylpiperazine-2,5-dione

C13H23BrN2O5 — CID 87941958

IUPAC4-bromo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,3-dimethylpiperazine-2,5-dione
SMILESCOCCOCCOCCN1CC(=O)N(Br)C(C)(C)C1=O
InChIInChI=1S/C13H23BrN2O5/c1-13(2)12(18)15(10-11(17)16(13)14)4-5-20-8-9-21-7-6-19-3/h4-10H2,1-3H3
InChIKeyKNHCJGGYDSGZHU-UHFFFAOYSA-N
MW367.24 g/mol
LogP0.43
Rot. Bonds9

About 4-bromo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,3-dimethylpiperazine-2,5-dione

4-bromo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,3-dimethylpiperazine-2,5-dione (PubChem CID 87941958) has the molecular formula C13H23BrN2O5 and a molecular weight of 367.24 g/mol. Its IUPAC name is 4-bromo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,3-dimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name4-bromo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,3-dimethylpiperazine-2,5-dione
PubChem CID87941958
Molecular FormulaC13H23BrN2O5
Molecular Weight367.24 g/mol
Exact Mass366.08
IUPAC Name4-bromo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,3-dimethylpiperazine-2,5-dione
SMILESCOCCOCCOCCN1CC(=O)N(Br)C(C)(C)C1=O
InChIInChI=1S/C13H23BrN2O5/c1-13(2)12(18)15(10-11(17)16(13)14)4-5-20-8-9-21-7-6-19-3/h4-10H2,1-3H3
InChIKeyKNHCJGGYDSGZHU-UHFFFAOYSA-N
XLogP0.43
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.24
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,3-dimethylpiperazine-2,5-dione?
The IUPAC name of 4-bromo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,3-dimethylpiperazine-2,5-dione (CID 87941958) is 4-bromo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,3-dimethylpiperazine-2,5-dione.
What is the SMILES notation for 4-bromo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,3-dimethylpiperazine-2,5-dione?
The canonical SMILES for 4-bromo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,3-dimethylpiperazine-2,5-dione is COCCOCCOCCN1CC(=O)N(Br)C(C)(C)C1=O.
What is the InChIKey of 4-bromo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,3-dimethylpiperazine-2,5-dione?
The InChIKey is KNHCJGGYDSGZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN2O5/c1-13(2)12(18)15(10-11(17)16(13)14)4-5-20-8-9-21-7-6-19-3/h4-10H2,1-3H3.
What are the key properties of 4-bromo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,3-dimethylpiperazine-2,5-dione?
4-bromo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,3-dimethylpiperazine-2,5-dione has a molecular weight of 367.24 g/mol, XLogP of 0.43, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3,3-dimethylpiperazine-2,5-dione is sourced from PubChem (CID 87941958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).