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

C13H16N2O3 — CID 117373491

IUPAC4-[4-(3-hydroxypropyl)phenyl]piperazine-2,6-dione
SMILESO=C1CN(c2ccc(CCCO)cc2)CC(=O)N1
InChIInChI=1S/C13H16N2O3/c16-7-1-2-10-3-5-11(6-4-10)15-8-12(17)14-13(18)9-15/h3-6,16H,1-2,7-9H2,(H,14,17,18)
InChIKeyNGDQMLPWPBHYAU-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.07
Rot. Bonds4

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

4-[4-(3-hydroxypropyl)phenyl]piperazine-2,6-dione (PubChem CID 117373491) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-[4-(3-hydroxypropyl)phenyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[4-(3-hydroxypropyl)phenyl]piperazine-2,6-dione
PubChem CID117373491
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name4-[4-(3-hydroxypropyl)phenyl]piperazine-2,6-dione
SMILESO=C1CN(c2ccc(CCCO)cc2)CC(=O)N1
InChIInChI=1S/C13H16N2O3/c16-7-1-2-10-3-5-11(6-4-10)15-8-12(17)14-13(18)9-15/h3-6,16H,1-2,7-9H2,(H,14,17,18)
InChIKeyNGDQMLPWPBHYAU-UHFFFAOYSA-N
XLogP0.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-hydroxypropyl)phenyl]piperazine-2,6-dione?
The IUPAC name of 4-[4-(3-hydroxypropyl)phenyl]piperazine-2,6-dione (CID 117373491) is 4-[4-(3-hydroxypropyl)phenyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[4-(3-hydroxypropyl)phenyl]piperazine-2,6-dione?
The canonical SMILES for 4-[4-(3-hydroxypropyl)phenyl]piperazine-2,6-dione is O=C1CN(c2ccc(CCCO)cc2)CC(=O)N1.
What is the InChIKey of 4-[4-(3-hydroxypropyl)phenyl]piperazine-2,6-dione?
The InChIKey is NGDQMLPWPBHYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c16-7-1-2-10-3-5-11(6-4-10)15-8-12(17)14-13(18)9-15/h3-6,16H,1-2,7-9H2,(H,14,17,18).
What are the key properties of 4-[4-(3-hydroxypropyl)phenyl]piperazine-2,6-dione?
4-[4-(3-hydroxypropyl)phenyl]piperazine-2,6-dione has a molecular weight of 248.28 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-hydroxypropyl)phenyl]piperazine-2,6-dione is sourced from PubChem (CID 117373491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).