4-(5-chloro-2-methylphenyl)-5,5-dimethylpiperazin-2-one

C13H17ClN2O — CID 117024064

IUPAC4-(5-chloro-2-methylphenyl)-5,5-dimethylpiperazin-2-one
SMILESCc1ccc(Cl)cc1N1CC(=O)NCC1(C)C
InChIInChI=1S/C13H17ClN2O/c1-9-4-5-10(14)6-11(9)16-7-12(17)15-8-13(16,2)3/h4-6H,7-8H2,1-3H3,(H,15,17)
InChIKeyFPEBQZKCKHKMQF-UHFFFAOYSA-N
MW252.75 g/mol
LogP2.36
Rot. Bonds1

About 4-(5-chloro-2-methylphenyl)-5,5-dimethylpiperazin-2-one

4-(5-chloro-2-methylphenyl)-5,5-dimethylpiperazin-2-one (PubChem CID 117024064) has the molecular formula C13H17ClN2O and a molecular weight of 252.75 g/mol. Its IUPAC name is 4-(5-chloro-2-methylphenyl)-5,5-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(5-chloro-2-methylphenyl)-5,5-dimethylpiperazin-2-one
PubChem CID117024064
Molecular FormulaC13H17ClN2O
Molecular Weight252.75 g/mol
Exact Mass252.10
IUPAC Name4-(5-chloro-2-methylphenyl)-5,5-dimethylpiperazin-2-one
SMILESCc1ccc(Cl)cc1N1CC(=O)NCC1(C)C
InChIInChI=1S/C13H17ClN2O/c1-9-4-5-10(14)6-11(9)16-7-12(17)15-8-13(16,2)3/h4-6H,7-8H2,1-3H3,(H,15,17)
InChIKeyFPEBQZKCKHKMQF-UHFFFAOYSA-N
XLogP2.36
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(5-chloro-2-methylphenyl)-5,5-dimethylpiperazin-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-(5-chloro-2-methylphenyl)-5,5-dimethylpiperazin-2-one?
The IUPAC name of 4-(5-chloro-2-methylphenyl)-5,5-dimethylpiperazin-2-one (CID 117024064) is 4-(5-chloro-2-methylphenyl)-5,5-dimethylpiperazin-2-one.
What is the SMILES notation for 4-(5-chloro-2-methylphenyl)-5,5-dimethylpiperazin-2-one?
The canonical SMILES for 4-(5-chloro-2-methylphenyl)-5,5-dimethylpiperazin-2-one is Cc1ccc(Cl)cc1N1CC(=O)NCC1(C)C.
What is the InChIKey of 4-(5-chloro-2-methylphenyl)-5,5-dimethylpiperazin-2-one?
The InChIKey is FPEBQZKCKHKMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-9-4-5-10(14)6-11(9)16-7-12(17)15-8-13(16,2)3/h4-6H,7-8H2,1-3H3,(H,15,17).
What are the key properties of 4-(5-chloro-2-methylphenyl)-5,5-dimethylpiperazin-2-one?
4-(5-chloro-2-methylphenyl)-5,5-dimethylpiperazin-2-one has a molecular weight of 252.75 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methylphenyl)-5,5-dimethylpiperazin-2-one is sourced from PubChem (CID 117024064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).