4-[4-(hydroxymethyl)-2-methylphenyl]-3,3-dimethylpiperazine-2,6-dione

C14H18N2O3 — CID 66075360

IUPAC4-[4-(hydroxymethyl)-2-methylphenyl]-3,3-dimethylpiperazine-2,6-dione
SMILESCc1cc(CO)ccc1N1CC(=O)NC(=O)C1(C)C
InChIInChI=1S/C14H18N2O3/c1-9-6-10(8-17)4-5-11(9)16-7-12(18)15-13(19)14(16,2)3/h4-6,17H,7-8H2,1-3H3,(H,15,18,19)
InChIKeyNLORTACNSDNKOO-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.73
Rot. Bonds2

About 4-[4-(hydroxymethyl)-2-methylphenyl]-3,3-dimethylpiperazine-2,6-dione

4-[4-(hydroxymethyl)-2-methylphenyl]-3,3-dimethylpiperazine-2,6-dione (PubChem CID 66075360) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)-2-methylphenyl]-3,3-dimethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)-2-methylphenyl]-3,3-dimethylpiperazine-2,6-dione
PubChem CID66075360
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name4-[4-(hydroxymethyl)-2-methylphenyl]-3,3-dimethylpiperazine-2,6-dione
SMILESCc1cc(CO)ccc1N1CC(=O)NC(=O)C1(C)C
InChIInChI=1S/C14H18N2O3/c1-9-6-10(8-17)4-5-11(9)16-7-12(18)15-13(19)14(16,2)3/h4-6,17H,7-8H2,1-3H3,(H,15,18,19)
InChIKeyNLORTACNSDNKOO-UHFFFAOYSA-N
XLogP0.73
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[4-(hydroxymethyl)-2-methylphenyl]-3,3-dimethylpiperazine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)-2-methylphenyl]-3,3-dimethylpiperazine-2,6-dione?
The IUPAC name of 4-[4-(hydroxymethyl)-2-methylphenyl]-3,3-dimethylpiperazine-2,6-dione (CID 66075360) is 4-[4-(hydroxymethyl)-2-methylphenyl]-3,3-dimethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[4-(hydroxymethyl)-2-methylphenyl]-3,3-dimethylpiperazine-2,6-dione?
The canonical SMILES for 4-[4-(hydroxymethyl)-2-methylphenyl]-3,3-dimethylpiperazine-2,6-dione is Cc1cc(CO)ccc1N1CC(=O)NC(=O)C1(C)C.
What is the InChIKey of 4-[4-(hydroxymethyl)-2-methylphenyl]-3,3-dimethylpiperazine-2,6-dione?
The InChIKey is NLORTACNSDNKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-9-6-10(8-17)4-5-11(9)16-7-12(18)15-13(19)14(16,2)3/h4-6,17H,7-8H2,1-3H3,(H,15,18,19).
What are the key properties of 4-[4-(hydroxymethyl)-2-methylphenyl]-3,3-dimethylpiperazine-2,6-dione?
4-[4-(hydroxymethyl)-2-methylphenyl]-3,3-dimethylpiperazine-2,6-dione has a molecular weight of 262.31 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)-2-methylphenyl]-3,3-dimethylpiperazine-2,6-dione is sourced from PubChem (CID 66075360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).