4-[2-amino-3-(3-bromophenyl)propanoyl]piperazine-2,6-dione

C13H14BrN3O3 — CID 166318618

IUPAC4-[2-amino-3-(3-bromophenyl)propanoyl]piperazine-2,6-dione
SMILESNC(Cc1cccc(Br)c1)C(=O)N1CC(=O)NC(=O)C1
InChIInChI=1S/C13H14BrN3O3/c14-9-3-1-2-8(4-9)5-10(15)13(20)17-6-11(18)16-12(19)7-17/h1-4,10H,5-7,15H2,(H,16,18,19)
InChIKeyUSZZVAXZQQZGAX-UHFFFAOYSA-N
MW340.18 g/mol
LogP-0.20
Rot. Bonds3

About 4-[2-amino-3-(3-bromophenyl)propanoyl]piperazine-2,6-dione

4-[2-amino-3-(3-bromophenyl)propanoyl]piperazine-2,6-dione (PubChem CID 166318618) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is 4-[2-amino-3-(3-bromophenyl)propanoyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-amino-3-(3-bromophenyl)propanoyl]piperazine-2,6-dione
PubChem CID166318618
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Name4-[2-amino-3-(3-bromophenyl)propanoyl]piperazine-2,6-dione
SMILESNC(Cc1cccc(Br)c1)C(=O)N1CC(=O)NC(=O)C1
InChIInChI=1S/C13H14BrN3O3/c14-9-3-1-2-8(4-9)5-10(15)13(20)17-6-11(18)16-12(19)7-17/h1-4,10H,5-7,15H2,(H,16,18,19)
InChIKeyUSZZVAXZQQZGAX-UHFFFAOYSA-N
XLogP-0.20
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(3-bromophenyl)-N,N-dimethylpropanamide
CID 116850260
4-[2-(aminomethyl)-3-phenylpropanoyl]piperazine-2,6-dione
CID 66082928
3-(3-bromophenyl)-2-hydroxy-1-piperazin-1-ylpropan-1-one
CID 82095210
4-[(2S)-2-aminopentanoyl]piperazine-2,6-dione
CID 107569988
1-[(2S)-2-amino-3-phenylpropanoyl]-1,4-diazepan-5-one
CID 78919913
2-bromo-3-(3-bromophenyl)propanamide
CID 104512986
(2S)-2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 119312746
(2S)-1-(4-acetylpiperazin-1-yl)-2-amino-3-(3-chlorophenyl)propan-1-one;hydrochloride
CID 168922748
4-(2-aminopropanoyl)piperazine-2,6-dione
CID 66084211
(2S)-2-amino-3-(3-bromophenyl)propan-1-ol;hydrochloride
CID 178200029
4-[(2R)-2-amino-3-phenylpropanoyl]-3-ethylpiperazine-2,6-dione
CID 79026795
2-amino-3-(2,3-dihydro-1H-indol-6-yl)-1-(1,3-dihydroisoindol-2-yl)propan-1-one
CID 69185805

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-3-(3-bromophenyl)propanoyl]piperazine-2,6-dione?
The IUPAC name of 4-[2-amino-3-(3-bromophenyl)propanoyl]piperazine-2,6-dione (CID 166318618) is 4-[2-amino-3-(3-bromophenyl)propanoyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[2-amino-3-(3-bromophenyl)propanoyl]piperazine-2,6-dione?
The canonical SMILES for 4-[2-amino-3-(3-bromophenyl)propanoyl]piperazine-2,6-dione is NC(Cc1cccc(Br)c1)C(=O)N1CC(=O)NC(=O)C1.
What is the InChIKey of 4-[2-amino-3-(3-bromophenyl)propanoyl]piperazine-2,6-dione?
The InChIKey is USZZVAXZQQZGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3/c14-9-3-1-2-8(4-9)5-10(15)13(20)17-6-11(18)16-12(19)7-17/h1-4,10H,5-7,15H2,(H,16,18,19).
What are the key properties of 4-[2-amino-3-(3-bromophenyl)propanoyl]piperazine-2,6-dione?
4-[2-amino-3-(3-bromophenyl)propanoyl]piperazine-2,6-dione has a molecular weight of 340.18 g/mol, XLogP of -0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-3-(3-bromophenyl)propanoyl]piperazine-2,6-dione is sourced from PubChem (CID 166318618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).