4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylpiperazine-2,6-dione

C14H17BrN2O3 — CID 66067035

IUPAC4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1Cc1cc(OC)ccc1Br
InChIInChI=1S/C14H17BrN2O3/c1-3-12-14(19)16-13(18)8-17(12)7-9-6-10(20-2)4-5-11(9)15/h4-6,12H,3,7-8H2,1-2H3,(H,16,18,19)
InChIKeyCNPBZDSNKMSVSG-UHFFFAOYSA-N
MW341.21 g/mol
LogP1.69
Rot. Bonds4

About 4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylpiperazine-2,6-dione

4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylpiperazine-2,6-dione (PubChem CID 66067035) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylpiperazine-2,6-dione
PubChem CID66067035
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1Cc1cc(OC)ccc1Br
InChIInChI=1S/C14H17BrN2O3/c1-3-12-14(19)16-13(18)8-17(12)7-9-6-10(20-2)4-5-11(9)15/h4-6,12H,3,7-8H2,1-2H3,(H,16,18,19)
InChIKeyCNPBZDSNKMSVSG-UHFFFAOYSA-N
XLogP1.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-bromo-5-methoxyphenyl)methyl]-6-ethylpiperazine-2,5-dione
CID 65331442
1-[(2-bromo-5-methoxyphenyl)methyl]imidazolidine-2,4-dione
CID 65326183
4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylmorpholine
CID 65326745
1-[(2-bromo-5-methoxyphenyl)methyl]-5-ethyl-2-methylpiperazine
CID 65331441
4-[[2-(aminomethyl)-4-fluorophenyl]methyl]-3-ethylpiperazine-2,6-dione
CID 66069266
4-[(3-amino-5-bromophenyl)methyl]-3-ethylpiperazine-2,6-dione
CID 103349987
1-[(2-bromo-5-methoxyphenyl)methyl]-3-cyclopropylpiperazine-2,5-dione
CID 65331613
5-[(2-bromo-5-methoxyphenyl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66209340
1-[(2-bromo-5-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79180750
1-[(2-bromo-5-methoxyphenyl)methyl]-2-methylpiperazine
CID 65323068
1-[(2-bromo-5-methoxyphenyl)methyl]-2-ethyl-5-propylpiperazine
CID 65331268
4-[(2-chloro-5-nitrophenyl)methyl]-3-ethylpiperazine-2,6-dione
CID 66068884

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylpiperazine-2,6-dione (CID 66067035) is 4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1Cc1cc(OC)ccc1Br.
What is the InChIKey of 4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylpiperazine-2,6-dione?
The InChIKey is CNPBZDSNKMSVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-3-12-14(19)16-13(18)8-17(12)7-9-6-10(20-2)4-5-11(9)15/h4-6,12H,3,7-8H2,1-2H3,(H,16,18,19).
What are the key properties of 4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylpiperazine-2,6-dione?
4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylpiperazine-2,6-dione has a molecular weight of 341.21 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 66067035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).