4-[2-(1-amino-2-hydroxyethyl)phenyl]piperazine-2,6-dione

C12H15N3O3 — CID 117375744

IUPAC4-[2-(1-amino-2-hydroxyethyl)phenyl]piperazine-2,6-dione
SMILESNC(CO)c1ccccc1N1CC(=O)NC(=O)C1
InChIInChI=1S/C12H15N3O3/c13-9(7-16)8-3-1-2-4-10(8)15-5-11(17)14-12(18)6-15/h1-4,9,16H,5-7,13H2,(H,14,17,18)
InChIKeyLTQOCHHUXZEFKO-UHFFFAOYSA-N
MW249.27 g/mol
LogP-0.86
Rot. Bonds3

About 4-[2-(1-amino-2-hydroxyethyl)phenyl]piperazine-2,6-dione

4-[2-(1-amino-2-hydroxyethyl)phenyl]piperazine-2,6-dione (PubChem CID 117375744) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-[2-(1-amino-2-hydroxyethyl)phenyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-(1-amino-2-hydroxyethyl)phenyl]piperazine-2,6-dione
PubChem CID117375744
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name4-[2-(1-amino-2-hydroxyethyl)phenyl]piperazine-2,6-dione
SMILESNC(CO)c1ccccc1N1CC(=O)NC(=O)C1
InChIInChI=1S/C12H15N3O3/c13-9(7-16)8-3-1-2-4-10(8)15-5-11(17)14-12(18)6-15/h1-4,9,16H,5-7,13H2,(H,14,17,18)
InChIKeyLTQOCHHUXZEFKO-UHFFFAOYSA-N
XLogP-0.86
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-amino-2-hydroxyethyl)phenyl]piperazine-2,6-dione?
The IUPAC name of 4-[2-(1-amino-2-hydroxyethyl)phenyl]piperazine-2,6-dione (CID 117375744) is 4-[2-(1-amino-2-hydroxyethyl)phenyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[2-(1-amino-2-hydroxyethyl)phenyl]piperazine-2,6-dione?
The canonical SMILES for 4-[2-(1-amino-2-hydroxyethyl)phenyl]piperazine-2,6-dione is NC(CO)c1ccccc1N1CC(=O)NC(=O)C1.
What is the InChIKey of 4-[2-(1-amino-2-hydroxyethyl)phenyl]piperazine-2,6-dione?
The InChIKey is LTQOCHHUXZEFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c13-9(7-16)8-3-1-2-4-10(8)15-5-11(17)14-12(18)6-15/h1-4,9,16H,5-7,13H2,(H,14,17,18).
What are the key properties of 4-[2-(1-amino-2-hydroxyethyl)phenyl]piperazine-2,6-dione?
4-[2-(1-amino-2-hydroxyethyl)phenyl]piperazine-2,6-dione has a molecular weight of 249.27 g/mol, XLogP of -0.86, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-amino-2-hydroxyethyl)phenyl]piperazine-2,6-dione is sourced from PubChem (CID 117375744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).