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

C12H14N2O3 — CID 84697496

IUPAC4-[4-(hydroxymethyl)phenyl]-1-methylpiperazine-2,6-dione
SMILESCN1C(=O)CN(c2ccc(CO)cc2)CC1=O
InChIInChI=1S/C12H14N2O3/c1-13-11(16)6-14(7-12(13)17)10-4-2-9(8-15)3-5-10/h2-5,15H,6-8H2,1H3
InChIKeyRKVJXHAMFTVPAZ-UHFFFAOYSA-N
MW234.25 g/mol
LogP-0.02
Rot. Bonds2

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

4-[4-(hydroxymethyl)phenyl]-1-methylpiperazine-2,6-dione (PubChem CID 84697496) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)phenyl]-1-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)phenyl]-1-methylpiperazine-2,6-dione
PubChem CID84697496
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name4-[4-(hydroxymethyl)phenyl]-1-methylpiperazine-2,6-dione
SMILESCN1C(=O)CN(c2ccc(CO)cc2)CC1=O
InChIInChI=1S/C12H14N2O3/c1-13-11(16)6-14(7-12(13)17)10-4-2-9(8-15)3-5-10/h2-5,15H,6-8H2,1H3
InChIKeyRKVJXHAMFTVPAZ-UHFFFAOYSA-N
XLogP-0.02
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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-(hydroxymethyl)phenyl]-1-methylpiperazine-2,6-dione?
The IUPAC name of 4-[4-(hydroxymethyl)phenyl]-1-methylpiperazine-2,6-dione (CID 84697496) is 4-[4-(hydroxymethyl)phenyl]-1-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[4-(hydroxymethyl)phenyl]-1-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[4-(hydroxymethyl)phenyl]-1-methylpiperazine-2,6-dione is CN1C(=O)CN(c2ccc(CO)cc2)CC1=O.
What is the InChIKey of 4-[4-(hydroxymethyl)phenyl]-1-methylpiperazine-2,6-dione?
The InChIKey is RKVJXHAMFTVPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-13-11(16)6-14(7-12(13)17)10-4-2-9(8-15)3-5-10/h2-5,15H,6-8H2,1H3.
What are the key properties of 4-[4-(hydroxymethyl)phenyl]-1-methylpiperazine-2,6-dione?
4-[4-(hydroxymethyl)phenyl]-1-methylpiperazine-2,6-dione has a molecular weight of 234.25 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)phenyl]-1-methylpiperazine-2,6-dione is sourced from PubChem (CID 84697496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).