1-[2-(4-bromophenoxy)ethyl]-3-methylpiperazine-2,5-dione

C13H15BrN2O3 — CID 64878616

IUPAC1-[2-(4-bromophenoxy)ethyl]-3-methylpiperazine-2,5-dione
SMILESCC1NC(=O)CN(CCOc2ccc(Br)cc2)C1=O
InChIInChI=1S/C13H15BrN2O3/c1-9-13(18)16(8-12(17)15-9)6-7-19-11-4-2-10(14)3-5-11/h2-5,9H,6-8H2,1H3,(H,15,17)
InChIKeyCOOPWHLGVBGDHE-UHFFFAOYSA-N
MW327.18 g/mol
LogP1.17
Rot. Bonds4

About 1-[2-(4-bromophenoxy)ethyl]-3-methylpiperazine-2,5-dione

1-[2-(4-bromophenoxy)ethyl]-3-methylpiperazine-2,5-dione (PubChem CID 64878616) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)ethyl]-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)ethyl]-3-methylpiperazine-2,5-dione
PubChem CID64878616
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name1-[2-(4-bromophenoxy)ethyl]-3-methylpiperazine-2,5-dione
SMILESCC1NC(=O)CN(CCOc2ccc(Br)cc2)C1=O
InChIInChI=1S/C13H15BrN2O3/c1-9-13(18)16(8-12(17)15-9)6-7-19-11-4-2-10(14)3-5-11/h2-5,9H,6-8H2,1H3,(H,15,17)
InChIKeyCOOPWHLGVBGDHE-UHFFFAOYSA-N
XLogP1.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-3-methylpiperazine-2,5-dione?
The IUPAC name of 1-[2-(4-bromophenoxy)ethyl]-3-methylpiperazine-2,5-dione (CID 64878616) is 1-[2-(4-bromophenoxy)ethyl]-3-methylpiperazine-2,5-dione.
What is the SMILES notation for 1-[2-(4-bromophenoxy)ethyl]-3-methylpiperazine-2,5-dione?
The canonical SMILES for 1-[2-(4-bromophenoxy)ethyl]-3-methylpiperazine-2,5-dione is CC1NC(=O)CN(CCOc2ccc(Br)cc2)C1=O.
What is the InChIKey of 1-[2-(4-bromophenoxy)ethyl]-3-methylpiperazine-2,5-dione?
The InChIKey is COOPWHLGVBGDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-9-13(18)16(8-12(17)15-9)6-7-19-11-4-2-10(14)3-5-11/h2-5,9H,6-8H2,1H3,(H,15,17).
What are the key properties of 1-[2-(4-bromophenoxy)ethyl]-3-methylpiperazine-2,5-dione?
1-[2-(4-bromophenoxy)ethyl]-3-methylpiperazine-2,5-dione has a molecular weight of 327.18 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenoxy)ethyl]-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 64878616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).