4-[(3-amino-5-bromophenyl)methyl]-3-ethylpiperazine-2,6-dione

C13H16BrN3O2 — CID 103349987

IUPAC4-[(3-amino-5-bromophenyl)methyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1Cc1cc(N)cc(Br)c1
InChIInChI=1S/C13H16BrN3O2/c1-2-11-13(19)16-12(18)7-17(11)6-8-3-9(14)5-10(15)4-8/h3-5,11H,2,6-7,15H2,1H3,(H,16,18,19)
InChIKeyGHPPMXCAAMDXSY-UHFFFAOYSA-N
MW326.19 g/mol
LogP1.27
Rot. Bonds3

About 4-[(3-amino-5-bromophenyl)methyl]-3-ethylpiperazine-2,6-dione

4-[(3-amino-5-bromophenyl)methyl]-3-ethylpiperazine-2,6-dione (PubChem CID 103349987) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 4-[(3-amino-5-bromophenyl)methyl]-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[(3-amino-5-bromophenyl)methyl]-3-ethylpiperazine-2,6-dione
PubChem CID103349987
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name4-[(3-amino-5-bromophenyl)methyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1Cc1cc(N)cc(Br)c1
InChIInChI=1S/C13H16BrN3O2/c1-2-11-13(19)16-12(18)7-17(11)6-8-3-9(14)5-10(15)4-8/h3-5,11H,2,6-7,15H2,1H3,(H,16,18,19)
InChIKeyGHPPMXCAAMDXSY-UHFFFAOYSA-N
XLogP1.27
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(3-amino-5-bromophenyl)methyl]-3-ethylpiperazine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(4-aminophenyl)ethyl]-3-ethylpiperazine-2,6-dione
CID 66069831
4-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]pyridine-2-carbothioamide
CID 66067353
3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide
CID 66069277
3-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]benzoic acid
CID 66069699
4-(4-amino-2,6-dichlorophenyl)-3-ethylpiperazine-2,6-dione
CID 106890549
4-[(6-amino-1H-benzimidazol-2-yl)methyl]-3-ethylpiperazine-2,6-dione
CID 66069056
4-[(2-bromo-5-methoxyphenyl)methyl]-3-ethylpiperazine-2,6-dione
CID 66067035
4-[[2-(aminomethyl)-4-fluorophenyl]methyl]-3-ethylpiperazine-2,6-dione
CID 66069266
4-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-ethylpiperazine-2,6-dione
CID 66068577
4-[(3-bromophenyl)methyl]-3-methylpiperazine-2,6-dione
CID 66074859
3-ethyl-4-[[4-(ethylamino)-2-pyridinyl]methyl]piperazine-2,6-dione
CID 79250855
2-(2-ethyl-3,5-dioxopiperazin-1-yl)acetonitrile
CID 66067150

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-5-bromophenyl)methyl]-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-[(3-amino-5-bromophenyl)methyl]-3-ethylpiperazine-2,6-dione (CID 103349987) is 4-[(3-amino-5-bromophenyl)methyl]-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[(3-amino-5-bromophenyl)methyl]-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-[(3-amino-5-bromophenyl)methyl]-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1Cc1cc(N)cc(Br)c1.
What is the InChIKey of 4-[(3-amino-5-bromophenyl)methyl]-3-ethylpiperazine-2,6-dione?
The InChIKey is GHPPMXCAAMDXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-2-11-13(19)16-12(18)7-17(11)6-8-3-9(14)5-10(15)4-8/h3-5,11H,2,6-7,15H2,1H3,(H,16,18,19).
What are the key properties of 4-[(3-amino-5-bromophenyl)methyl]-3-ethylpiperazine-2,6-dione?
4-[(3-amino-5-bromophenyl)methyl]-3-ethylpiperazine-2,6-dione has a molecular weight of 326.19 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-5-bromophenyl)methyl]-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 103349987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).