1,4-Bis[1-(hydroxymethyl)propyl]piperazine-2,3-dione

C12H22N2O4 — CID 469962

IUPAC1,4-bis(1-hydroxybutan-2-yl)piperazine-2,3-dione
SMILESCCC(CO)N1CCN(C(=O)C1=O)C(CC)CO
InChIInChI=1S/C12H22N2O4/c1-3-9(7-15)13-5-6-14(10(4-2)8-16)12(18)11(13)17/h9-10,15-16H,3-8H2,1-2H3
InChIKeyAGPOGWXXRQVIQB-UHFFFAOYSA-N
MW258.31 g/mol
LogP-0.10
Rot. Bonds6

About 1,4-Bis[1-(hydroxymethyl)propyl]piperazine-2,3-dione

1,4-Bis[1-(hydroxymethyl)propyl]piperazine-2,3-dione (PubChem CID 469962) has the molecular formula C12H22N2O4 and a molecular weight of 258.31 g/mol. Its IUPAC name is 1,4-bis(1-hydroxybutan-2-yl)piperazine-2,3-dione.

Molecular Properties

Compound Name1,4-Bis[1-(hydroxymethyl)propyl]piperazine-2,3-dione
PubChem CID469962
Molecular FormulaC12H22N2O4
Molecular Weight258.31 g/mol
Exact Mass258.16
IUPAC Name1,4-bis(1-hydroxybutan-2-yl)piperazine-2,3-dione
SMILESCCC(CO)N1CCN(C(=O)C1=O)C(CC)CO
InChIInChI=1S/C12H22N2O4/c1-3-9(7-15)13-5-6-14(10(4-2)8-16)12(18)11(13)17/h9-10,15-16H,3-8H2,1-2H3
InChIKeyAGPOGWXXRQVIQB-UHFFFAOYSA-N
XLogP-0.10
TPSA81.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity278

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-Bis[1-(hydroxymethyl)propyl]piperazine-2,3-dione?
The IUPAC name of 1,4-Bis[1-(hydroxymethyl)propyl]piperazine-2,3-dione (CID 469962) is 1,4-bis(1-hydroxybutan-2-yl)piperazine-2,3-dione.
What is the SMILES notation for 1,4-Bis[1-(hydroxymethyl)propyl]piperazine-2,3-dione?
The canonical SMILES for 1,4-Bis[1-(hydroxymethyl)propyl]piperazine-2,3-dione is CCC(CO)N1CCN(C(=O)C1=O)C(CC)CO.
What is the InChIKey of 1,4-Bis[1-(hydroxymethyl)propyl]piperazine-2,3-dione?
The InChIKey is AGPOGWXXRQVIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-3-9(7-15)13-5-6-14(10(4-2)8-16)12(18)11(13)17/h9-10,15-16H,3-8H2,1-2H3.
What are the key properties of 1,4-Bis[1-(hydroxymethyl)propyl]piperazine-2,3-dione?
1,4-Bis[1-(hydroxymethyl)propyl]piperazine-2,3-dione has a molecular weight of 258.31 g/mol, XLogP of -0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-Bis[1-(hydroxymethyl)propyl]piperazine-2,3-dione is sourced from PubChem (CID 469962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).