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

C13H15N3O4 — CID 66084254

IUPAC4-[3-(4-aminophenoxy)propanoyl]piperazine-2,6-dione
SMILESNc1ccc(OCCC(=O)N2CC(=O)NC(=O)C2)cc1
InChIInChI=1S/C13H15N3O4/c14-9-1-3-10(4-2-9)20-6-5-13(19)16-7-11(17)15-12(18)8-16/h1-4H,5-8,14H2,(H,15,17,18)
InChIKeyGPHNOFYJOPRWLI-UHFFFAOYSA-N
MW277.28 g/mol
LogP-0.48
Rot. Bonds4

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

4-[3-(4-aminophenoxy)propanoyl]piperazine-2,6-dione (PubChem CID 66084254) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-[3-(4-aminophenoxy)propanoyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[3-(4-aminophenoxy)propanoyl]piperazine-2,6-dione
PubChem CID66084254
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name4-[3-(4-aminophenoxy)propanoyl]piperazine-2,6-dione
SMILESNc1ccc(OCCC(=O)N2CC(=O)NC(=O)C2)cc1
InChIInChI=1S/C13H15N3O4/c14-9-1-3-10(4-2-9)20-6-5-13(19)16-7-11(17)15-12(18)8-16/h1-4H,5-8,14H2,(H,15,17,18)
InChIKeyGPHNOFYJOPRWLI-UHFFFAOYSA-N
XLogP-0.48
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(4-aminophenoxy)-1-(3,4-dihydroxypyrrolidin-1-yl)propan-1-one
CID 106666931
4-[3-(3-chlorophenoxy)propanoyl]piperazine-2,6-dione
CID 66083524
3-(4-aminophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 107209792
3-(4-aminophenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 61093576
3-(4-aminophenoxy)-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
CID 61092207
3-(4-aminophenoxy)-1-(3,3,4-trimethylpiperazin-1-yl)propan-1-one
CID 63604670
4-[2-(4-aminophenoxy)ethylsulfonyl]piperazine-2,6-dione
CID 66084276
3-(4-aminophenoxy)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one
CID 103504960
4-[2-(4-chlorophenoxy)acetyl]piperazine-2,6-dione
CID 66085312
4-[2-(4-propan-2-ylphenoxy)acetyl]piperazine-2,6-dione
CID 66082939
3-(4-aminophenoxy)-1-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
CID 64583536
3-(4-aminophenoxy)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 106835109

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-aminophenoxy)propanoyl]piperazine-2,6-dione?
The IUPAC name of 4-[3-(4-aminophenoxy)propanoyl]piperazine-2,6-dione (CID 66084254) is 4-[3-(4-aminophenoxy)propanoyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[3-(4-aminophenoxy)propanoyl]piperazine-2,6-dione?
The canonical SMILES for 4-[3-(4-aminophenoxy)propanoyl]piperazine-2,6-dione is Nc1ccc(OCCC(=O)N2CC(=O)NC(=O)C2)cc1.
What is the InChIKey of 4-[3-(4-aminophenoxy)propanoyl]piperazine-2,6-dione?
The InChIKey is GPHNOFYJOPRWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c14-9-1-3-10(4-2-9)20-6-5-13(19)16-7-11(17)15-12(18)8-16/h1-4H,5-8,14H2,(H,15,17,18).
What are the key properties of 4-[3-(4-aminophenoxy)propanoyl]piperazine-2,6-dione?
4-[3-(4-aminophenoxy)propanoyl]piperazine-2,6-dione has a molecular weight of 277.28 g/mol, XLogP of -0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-aminophenoxy)propanoyl]piperazine-2,6-dione is sourced from PubChem (CID 66084254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).