4-[2-(4-bromophenyl)acetyl]-3-ethylpiperazine-2,6-dione

C14H15BrN2O3 — CID 66067758

IUPAC4-[2-(4-bromophenyl)acetyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1C(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C14H15BrN2O3/c1-2-11-14(20)16-12(18)8-17(11)13(19)7-9-3-5-10(15)6-4-9/h3-6,11H,2,7-8H2,1H3,(H,16,18,20)
InChIKeyREPIECKDFSVPES-UHFFFAOYSA-N
MW339.19 g/mol
LogP1.26
Rot. Bonds3

About 4-[2-(4-bromophenyl)acetyl]-3-ethylpiperazine-2,6-dione

4-[2-(4-bromophenyl)acetyl]-3-ethylpiperazine-2,6-dione (PubChem CID 66067758) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)acetyl]-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)acetyl]-3-ethylpiperazine-2,6-dione
PubChem CID66067758
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name4-[2-(4-bromophenyl)acetyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1C(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C14H15BrN2O3/c1-2-11-14(20)16-12(18)8-17(11)13(19)7-9-3-5-10(15)6-4-9/h3-6,11H,2,7-8H2,1H3,(H,16,18,20)
InChIKeyREPIECKDFSVPES-UHFFFAOYSA-N
XLogP1.26
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-aminophenyl)acetyl]-3-ethylpiperazine-2,6-dione
CID 66067315
4-(2-aminoacetyl)-3-ethylpiperazine-2,6-dione
CID 66069530
4-(2-chloroacetyl)-3-ethylpiperazine-2,6-dione
CID 66068113
3-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-oxopropanethioamide
CID 66069349
4-(2-ethyl-3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid
CID 66067143
3-ethyl-4-[3-(2-hydroxyphenyl)propanoyl]piperazine-2,6-dione
CID 66069081
4-(2-benzylsulfanylacetyl)-3-ethylpiperazine-2,6-dione
CID 66068319
2-(4-bromophenyl)-1-(2,5-diethylpiperazin-1-yl)ethanone
CID 64977891
4-[3-(2-aminophenyl)propanoyl]-3-ethylpiperazine-2,6-dione
CID 66067254
4-[2-(1-aminocyclobutyl)acetyl]-3-ethylpiperazine-2,6-dione
CID 79854148
4-[2-(4-bromophenyl)acetyl]-3,3-dimethylpiperazine-2,6-dione
CID 66074596
3-ethyl-4-[2-(tetrazol-1-yl)acetyl]piperazine-2,6-dione
CID 66069080

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)acetyl]-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-[2-(4-bromophenyl)acetyl]-3-ethylpiperazine-2,6-dione (CID 66067758) is 4-[2-(4-bromophenyl)acetyl]-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[2-(4-bromophenyl)acetyl]-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-[2-(4-bromophenyl)acetyl]-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1C(=O)Cc1ccc(Br)cc1.
What is the InChIKey of 4-[2-(4-bromophenyl)acetyl]-3-ethylpiperazine-2,6-dione?
The InChIKey is REPIECKDFSVPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-2-11-14(20)16-12(18)8-17(11)13(19)7-9-3-5-10(15)6-4-9/h3-6,11H,2,7-8H2,1H3,(H,16,18,20).
What are the key properties of 4-[2-(4-bromophenyl)acetyl]-3-ethylpiperazine-2,6-dione?
4-[2-(4-bromophenyl)acetyl]-3-ethylpiperazine-2,6-dione has a molecular weight of 339.19 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)acetyl]-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 66067758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).