4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazine-2,6-dione

C14H15BrN2O4 — CID 66084113

IUPAC4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazine-2,6-dione
SMILESCOc1ccc(CCC(=O)N2CC(=O)NC(=O)C2)cc1Br
InChIInChI=1S/C14H15BrN2O4/c1-21-11-4-2-9(6-10(11)15)3-5-14(20)17-7-12(18)16-13(19)8-17/h2,4,6H,3,5,7-8H2,1H3,(H,16,18,19)
InChIKeyODGNHPLCFIYJRE-UHFFFAOYSA-N
MW355.19 g/mol
LogP0.88
Rot. Bonds4

About 4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazine-2,6-dione

4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazine-2,6-dione (PubChem CID 66084113) has the molecular formula C14H15BrN2O4 and a molecular weight of 355.19 g/mol. Its IUPAC name is 4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazine-2,6-dione
PubChem CID66084113
Molecular FormulaC14H15BrN2O4
Molecular Weight355.19 g/mol
Exact Mass354.02
IUPAC Name4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazine-2,6-dione
SMILESCOc1ccc(CCC(=O)N2CC(=O)NC(=O)C2)cc1Br
InChIInChI=1S/C14H15BrN2O4/c1-21-11-4-2-9(6-10(11)15)3-5-14(20)17-7-12(18)16-13(19)8-17/h2,4,6H,3,5,7-8H2,1H3,(H,16,18,19)
InChIKeyODGNHPLCFIYJRE-UHFFFAOYSA-N
XLogP0.88
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 50.88
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

3-(3-bromo-4-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43417277
1-[4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazin-1-yl]-4-methylpentan-1-one
CID 55921996
3-(3-bromo-4-methoxyphenyl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 55574208
1-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259401
8-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 166330446
3-[1-[3-(3-bromo-4-methoxyphenyl)propanoyl]pyrrolidin-3-yl]imidazolidine-2,4-dione
CID 121159819
3-(3-bromo-4-methoxyphenyl)-1-(3-cyclohexylsulfonylazetidin-1-yl)propan-1-one
CID 90593814
3-(3-bromo-4-methoxyphenyl)-1-(3-methylsulfonylpyrrolidin-1-yl)propan-1-one
CID 90586893
4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazine-2,6-dione
CID 66083020
3-(3-bromo-4-methoxyphenyl)-1-[3-(triazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 121178580
3-(3-bromo-4-methoxyphenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one
CID 81196735
2-(3-bromo-4-methoxyphenyl)-1-piperazin-1-ylethanone
CID 82135497

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazine-2,6-dione?
The IUPAC name of 4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazine-2,6-dione (CID 66084113) is 4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazine-2,6-dione?
The canonical SMILES for 4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazine-2,6-dione is COc1ccc(CCC(=O)N2CC(=O)NC(=O)C2)cc1Br.
What is the InChIKey of 4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazine-2,6-dione?
The InChIKey is ODGNHPLCFIYJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O4/c1-21-11-4-2-9(6-10(11)15)3-5-14(20)17-7-12(18)16-13(19)8-17/h2,4,6H,3,5,7-8H2,1H3,(H,16,18,19).
What are the key properties of 4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazine-2,6-dione?
4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazine-2,6-dione has a molecular weight of 355.19 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-bromo-4-methoxyphenyl)propanoyl]piperazine-2,6-dione is sourced from PubChem (CID 66084113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).