4-[4-(hydroxymethyl)benzoyl]-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one

C21H24N2O3 — CID 46998537

IUPAC4-[4-(hydroxymethyl)benzoyl]-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one
SMILESCc1ccc(CN2CCN(C(=O)c3ccc(CO)cc3)C(C)C2=O)cc1
InChIInChI=1S/C21H24N2O3/c1-15-3-5-17(6-4-15)13-22-11-12-23(16(2)20(22)25)21(26)19-9-7-18(14-24)8-10-19/h3-10,16,24H,11-14H2,1-2H3
InChIKeyWUMORIQRTVQVML-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.36
Rot. Bonds4

About 4-[4-(hydroxymethyl)benzoyl]-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one

4-[4-(hydroxymethyl)benzoyl]-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one (PubChem CID 46998537) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)benzoyl]-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)benzoyl]-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one
PubChem CID46998537
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name4-[4-(hydroxymethyl)benzoyl]-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one
SMILESCc1ccc(CN2CCN(C(=O)c3ccc(CO)cc3)C(C)C2=O)cc1
InChIInChI=1S/C21H24N2O3/c1-15-3-5-17(6-4-15)13-22-11-12-23(16(2)20(22)25)21(26)19-9-7-18(14-24)8-10-19/h3-10,16,24H,11-14H2,1-2H3
InChIKeyWUMORIQRTVQVML-UHFFFAOYSA-N
XLogP2.36
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[4-(hydroxymethyl)benzoyl]-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one 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)benzoyl]-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one?
The IUPAC name of 4-[4-(hydroxymethyl)benzoyl]-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one (CID 46998537) is 4-[4-(hydroxymethyl)benzoyl]-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-[4-(hydroxymethyl)benzoyl]-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one?
The canonical SMILES for 4-[4-(hydroxymethyl)benzoyl]-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one is Cc1ccc(CN2CCN(C(=O)c3ccc(CO)cc3)C(C)C2=O)cc1.
What is the InChIKey of 4-[4-(hydroxymethyl)benzoyl]-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one?
The InChIKey is WUMORIQRTVQVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-15-3-5-17(6-4-15)13-22-11-12-23(16(2)20(22)25)21(26)19-9-7-18(14-24)8-10-19/h3-10,16,24H,11-14H2,1-2H3.
What are the key properties of 4-[4-(hydroxymethyl)benzoyl]-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one?
4-[4-(hydroxymethyl)benzoyl]-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one has a molecular weight of 352.43 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)benzoyl]-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 46998537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).