4-[4-(1-hydroxypropan-2-yl)phenyl]-1-methylpiperazine-2,6-dione

C14H18N2O3 — CID 117410361

IUPAC4-[4-(1-hydroxypropan-2-yl)phenyl]-1-methylpiperazine-2,6-dione
SMILESCC(CO)c1ccc(N2CC(=O)N(C)C(=O)C2)cc1
InChIInChI=1S/C14H18N2O3/c1-10(9-17)11-3-5-12(6-4-11)16-7-13(18)15(2)14(19)8-16/h3-6,10,17H,7-9H2,1-2H3
InChIKeyMYVIUJKZVLIEKZ-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.59
Rot. Bonds3

About 4-[4-(1-hydroxypropan-2-yl)phenyl]-1-methylpiperazine-2,6-dione

4-[4-(1-hydroxypropan-2-yl)phenyl]-1-methylpiperazine-2,6-dione (PubChem CID 117410361) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-[4-(1-hydroxypropan-2-yl)phenyl]-1-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[4-(1-hydroxypropan-2-yl)phenyl]-1-methylpiperazine-2,6-dione
PubChem CID117410361
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name4-[4-(1-hydroxypropan-2-yl)phenyl]-1-methylpiperazine-2,6-dione
SMILESCC(CO)c1ccc(N2CC(=O)N(C)C(=O)C2)cc1
InChIInChI=1S/C14H18N2O3/c1-10(9-17)11-3-5-12(6-4-11)16-7-13(18)15(2)14(19)8-16/h3-6,10,17H,7-9H2,1-2H3
InChIKeyMYVIUJKZVLIEKZ-UHFFFAOYSA-N
XLogP0.59
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.59
H-Bond Donors ≤ 51
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-(1-hydroxypropan-2-yl)phenyl]-1-methylpiperazine-2,6-dione?
The IUPAC name of 4-[4-(1-hydroxypropan-2-yl)phenyl]-1-methylpiperazine-2,6-dione (CID 117410361) is 4-[4-(1-hydroxypropan-2-yl)phenyl]-1-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[4-(1-hydroxypropan-2-yl)phenyl]-1-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[4-(1-hydroxypropan-2-yl)phenyl]-1-methylpiperazine-2,6-dione is CC(CO)c1ccc(N2CC(=O)N(C)C(=O)C2)cc1.
What is the InChIKey of 4-[4-(1-hydroxypropan-2-yl)phenyl]-1-methylpiperazine-2,6-dione?
The InChIKey is MYVIUJKZVLIEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-10(9-17)11-3-5-12(6-4-11)16-7-13(18)15(2)14(19)8-16/h3-6,10,17H,7-9H2,1-2H3.
What are the key properties of 4-[4-(1-hydroxypropan-2-yl)phenyl]-1-methylpiperazine-2,6-dione?
4-[4-(1-hydroxypropan-2-yl)phenyl]-1-methylpiperazine-2,6-dione has a molecular weight of 262.31 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-hydroxypropan-2-yl)phenyl]-1-methylpiperazine-2,6-dione is sourced from PubChem (CID 117410361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).