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

C13H15N3O3 — CID 106591581

IUPAC4-[2-(3-aminophenyl)propanoyl]piperazine-2,6-dione
SMILESCC(C(=O)N1CC(=O)NC(=O)C1)c1cccc(N)c1
InChIInChI=1S/C13H15N3O3/c1-8(9-3-2-4-10(14)5-9)13(19)16-6-11(17)15-12(18)7-16/h2-5,8H,6-7,14H2,1H3,(H,15,17,18)
InChIKeyHIOVMLOLXVAPNY-UHFFFAOYSA-N
MW261.28 g/mol
LogP-0.14
Rot. Bonds2

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

4-[2-(3-aminophenyl)propanoyl]piperazine-2,6-dione (PubChem CID 106591581) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-[2-(3-aminophenyl)propanoyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-(3-aminophenyl)propanoyl]piperazine-2,6-dione
PubChem CID106591581
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name4-[2-(3-aminophenyl)propanoyl]piperazine-2,6-dione
SMILESCC(C(=O)N1CC(=O)NC(=O)C1)c1cccc(N)c1
InChIInChI=1S/C13H15N3O3/c1-8(9-3-2-4-10(14)5-9)13(19)16-6-11(17)15-12(18)7-16/h2-5,8H,6-7,14H2,1H3,(H,15,17,18)
InChIKeyHIOVMLOLXVAPNY-UHFFFAOYSA-N
XLogP-0.14
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 5-0.14
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'}

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Related Compounds

4-[2-(3-aminophenyl)propanoyl]-3-ethylpiperazine-2,6-dione
CID 106591584
2-(3-aminophenyl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 106591144
2-[1-[2-(3-aminophenyl)propanoyl]piperidin-4-yl]acetamide
CID 106591103
2-(3-aminophenyl)propanoate
CID 71650577
2-(3-aminophenyl)-1-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]propan-1-one
CID 106591897
2-(3-aminophenyl)-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one
CID 106591398
2-(3-aminophenyl)-1-(3-propylpyrrolidin-1-yl)propan-1-one
CID 106591777
4-(2-aminopropanoyl)piperazine-2,6-dione
CID 66084211
2-(3-aminophenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]propan-1-one
CID 106591659
N-(3-aminophenyl)-2-(3,5-dioxopiperazin-1-yl)propanamide
CID 66083868
2-(3-aminophenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 106591460
2-hydroxypropyl 2-(3-aminophenyl)propanoate
CID 106592560

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-aminophenyl)propanoyl]piperazine-2,6-dione?
The IUPAC name of 4-[2-(3-aminophenyl)propanoyl]piperazine-2,6-dione (CID 106591581) is 4-[2-(3-aminophenyl)propanoyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[2-(3-aminophenyl)propanoyl]piperazine-2,6-dione?
The canonical SMILES for 4-[2-(3-aminophenyl)propanoyl]piperazine-2,6-dione is CC(C(=O)N1CC(=O)NC(=O)C1)c1cccc(N)c1.
What is the InChIKey of 4-[2-(3-aminophenyl)propanoyl]piperazine-2,6-dione?
The InChIKey is HIOVMLOLXVAPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-8(9-3-2-4-10(14)5-9)13(19)16-6-11(17)15-12(18)7-16/h2-5,8H,6-7,14H2,1H3,(H,15,17,18).
What are the key properties of 4-[2-(3-aminophenyl)propanoyl]piperazine-2,6-dione?
4-[2-(3-aminophenyl)propanoyl]piperazine-2,6-dione has a molecular weight of 261.28 g/mol, XLogP of -0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-aminophenyl)propanoyl]piperazine-2,6-dione is sourced from PubChem (CID 106591581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).