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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Related Compounds

Acetanilide, 2'-(2-hydroxyethyl)-
CID 50350
1-Piperazineacetamide, N-(2-(hydroxymethyl)-6-methylphenyl)-
CID 91799726
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CID 455734
(2S,5S)-5-Hydroxymethyl-2-isopropyl-1-methyl-1,2,4,5-tetrahydro-benzo[e][1,4]diazepin-3-one
CID 12067104
(2S,5R)-5-(hydroxymethyl)-1-methyl-2-propan-2-yl-4,5-dihydro-2H-1,4-benzodiazepin-3-one
CID 12067111
N-(2-ethylphenyl)-N'-(2-hydroxyethyl)ethanediamide
CID 2290848
2-[2-(Hydroxymethyl)anilino]-1-morpholin-4-ylpropan-1-one
CID 4880440
N1-(2-cyanophenyl)-N2-(2-hydroxy-3-phenylpropyl)oxalamide
CID 56765305
N,N'-bis(2-hydroxyethyl)aniline
CID 20849598
N-ethyl-2-[N-ethyl-3-(hydroxymethyl)anilino]acetamide
CID 75513901
2-(dimethylamino)-N-[4-(2-hydroxyethyl)phenyl]-3-methylbutanamide
CID 86779347
(3S)-3-[3-(hydroxymethyl)anilino]-1-propan-2-ylpiperidin-2-one
CID 96525931

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).