1-[2-(1-amino-2-hydroxyethyl)phenyl]-4-methylpiperazine-2,3-dione

C13H17N3O3 — CID 117412521

IUPAC1-[2-(1-amino-2-hydroxyethyl)phenyl]-4-methylpiperazine-2,3-dione
SMILESCN1CCN(c2ccccc2C(N)CO)C(=O)C1=O
InChIInChI=1S/C13H17N3O3/c1-15-6-7-16(13(19)12(15)18)11-5-3-2-4-9(11)10(14)8-17/h2-5,10,17H,6-8,14H2,1H3
InChIKeyZRLUNKVOZAUYCJ-UHFFFAOYSA-N
MW263.30 g/mol
LogP-0.52
Rot. Bonds3

About 1-[2-(1-amino-2-hydroxyethyl)phenyl]-4-methylpiperazine-2,3-dione

1-[2-(1-amino-2-hydroxyethyl)phenyl]-4-methylpiperazine-2,3-dione (PubChem CID 117412521) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 1-[2-(1-amino-2-hydroxyethyl)phenyl]-4-methylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[2-(1-amino-2-hydroxyethyl)phenyl]-4-methylpiperazine-2,3-dione
PubChem CID117412521
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name1-[2-(1-amino-2-hydroxyethyl)phenyl]-4-methylpiperazine-2,3-dione
SMILESCN1CCN(c2ccccc2C(N)CO)C(=O)C1=O
InChIInChI=1S/C13H17N3O3/c1-15-6-7-16(13(19)12(15)18)11-5-3-2-4-9(11)10(14)8-17/h2-5,10,17H,6-8,14H2,1H3
InChIKeyZRLUNKVOZAUYCJ-UHFFFAOYSA-N
XLogP-0.52
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(1-amino-2-hydroxyethyl)phenyl]-4-methylpiperazine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-amino-2-hydroxyethyl)phenyl]-4-methylpiperazine-2,3-dione?
The IUPAC name of 1-[2-(1-amino-2-hydroxyethyl)phenyl]-4-methylpiperazine-2,3-dione (CID 117412521) is 1-[2-(1-amino-2-hydroxyethyl)phenyl]-4-methylpiperazine-2,3-dione.
What is the SMILES notation for 1-[2-(1-amino-2-hydroxyethyl)phenyl]-4-methylpiperazine-2,3-dione?
The canonical SMILES for 1-[2-(1-amino-2-hydroxyethyl)phenyl]-4-methylpiperazine-2,3-dione is CN1CCN(c2ccccc2C(N)CO)C(=O)C1=O.
What is the InChIKey of 1-[2-(1-amino-2-hydroxyethyl)phenyl]-4-methylpiperazine-2,3-dione?
The InChIKey is ZRLUNKVOZAUYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-15-6-7-16(13(19)12(15)18)11-5-3-2-4-9(11)10(14)8-17/h2-5,10,17H,6-8,14H2,1H3.
What are the key properties of 1-[2-(1-amino-2-hydroxyethyl)phenyl]-4-methylpiperazine-2,3-dione?
1-[2-(1-amino-2-hydroxyethyl)phenyl]-4-methylpiperazine-2,3-dione has a molecular weight of 263.30 g/mol, XLogP of -0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-amino-2-hydroxyethyl)phenyl]-4-methylpiperazine-2,3-dione is sourced from PubChem (CID 117412521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).