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

C13H17N3O4 — CID 66085627

IUPAC4-[3-(4-aminophenoxy)-2-hydroxypropyl]piperazine-2,6-dione
SMILESNc1ccc(OCC(O)CN2CC(=O)NC(=O)C2)cc1
InChIInChI=1S/C13H17N3O4/c14-9-1-3-11(4-2-9)20-8-10(17)5-16-6-12(18)15-13(19)7-16/h1-4,10,17H,5-8,14H2,(H,15,18,19)
InChIKeyPANXLXYFUNCHFR-UHFFFAOYSA-N
MW279.30 g/mol
LogP-1.03
Rot. Bonds5

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

4-[3-(4-aminophenoxy)-2-hydroxypropyl]piperazine-2,6-dione (PubChem CID 66085627) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-[3-(4-aminophenoxy)-2-hydroxypropyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[3-(4-aminophenoxy)-2-hydroxypropyl]piperazine-2,6-dione
PubChem CID66085627
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name4-[3-(4-aminophenoxy)-2-hydroxypropyl]piperazine-2,6-dione
SMILESNc1ccc(OCC(O)CN2CC(=O)NC(=O)C2)cc1
InChIInChI=1S/C13H17N3O4/c14-9-1-3-11(4-2-9)20-8-10(17)5-16-6-12(18)15-13(19)7-16/h1-4,10,17H,5-8,14H2,(H,15,18,19)
InChIKeyPANXLXYFUNCHFR-UHFFFAOYSA-N
XLogP-1.03
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-1.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

1-(4-aminophenoxy)-3-(azocan-1-yl)propan-2-ol
CID 43364549
1-(4-aminophenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 43364508
1-(4-aminophenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 43575187
4-[(2S)-2-hydroxy-3-phenoxypropyl]piperazin-2-one
CID 2421334
4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzonitrile
CID 43213542
4-[3-(4-ethylphenoxy)-2-hydroxypropyl]piperazin-2-one
CID 18086489
1-(4-aminophenoxy)-3-[3-(dimethylamino)pyrrolidin-1-yl]propan-2-ol
CID 63166051
ethyl 4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzoate
CID 18125623
4-[3-(4-aminophenoxy)propanoyl]piperazine-2,6-dione
CID 66084254
1-(4-aminophenoxy)-3-[3-(hydroxymethyl)piperidin-1-yl]propan-2-ol
CID 43590041
(2S)-1-(4-aminophenoxy)-3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 7064800
(2S)-1-(4-aminophenoxy)-3-[(2R,6R)-2,6-dimethylpiperidin-1-yl]propan-2-ol
CID 7064804

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-aminophenoxy)-2-hydroxypropyl]piperazine-2,6-dione?
The IUPAC name of 4-[3-(4-aminophenoxy)-2-hydroxypropyl]piperazine-2,6-dione (CID 66085627) is 4-[3-(4-aminophenoxy)-2-hydroxypropyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[3-(4-aminophenoxy)-2-hydroxypropyl]piperazine-2,6-dione?
The canonical SMILES for 4-[3-(4-aminophenoxy)-2-hydroxypropyl]piperazine-2,6-dione is Nc1ccc(OCC(O)CN2CC(=O)NC(=O)C2)cc1.
What is the InChIKey of 4-[3-(4-aminophenoxy)-2-hydroxypropyl]piperazine-2,6-dione?
The InChIKey is PANXLXYFUNCHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c14-9-1-3-11(4-2-9)20-8-10(17)5-16-6-12(18)15-13(19)7-16/h1-4,10,17H,5-8,14H2,(H,15,18,19).
What are the key properties of 4-[3-(4-aminophenoxy)-2-hydroxypropyl]piperazine-2,6-dione?
4-[3-(4-aminophenoxy)-2-hydroxypropyl]piperazine-2,6-dione has a molecular weight of 279.30 g/mol, XLogP of -1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-aminophenoxy)-2-hydroxypropyl]piperazine-2,6-dione is sourced from PubChem (CID 66085627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).