1-(2-chloro-5-methylphenyl)-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione

C16H21ClN2O2 — CID 107640202

IUPAC1-(2-chloro-5-methylphenyl)-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione
SMILESCc1ccc(Cl)c(N2C(=O)C(CC(C)C)NC(=O)C2C)c1
InChIInChI=1S/C16H21ClN2O2/c1-9(2)7-13-16(21)19(11(4)15(20)18-13)14-8-10(3)5-6-12(14)17/h5-6,8-9,11,13H,7H2,1-4H3,(H,18,20)
InChIKeyPEKAFBGDODMFQR-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.91
Rot. Bonds3

About 1-(2-chloro-5-methylphenyl)-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione

1-(2-chloro-5-methylphenyl)-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione (PubChem CID 107640202) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 1-(2-chloro-5-methylphenyl)-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name1-(2-chloro-5-methylphenyl)-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione
PubChem CID107640202
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name1-(2-chloro-5-methylphenyl)-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione
SMILESCc1ccc(Cl)c(N2C(=O)C(CC(C)C)NC(=O)C2C)c1
InChIInChI=1S/C16H21ClN2O2/c1-9(2)7-13-16(21)19(11(4)15(20)18-13)14-8-10(3)5-6-12(14)17/h5-6,8-9,11,13H,7H2,1-4H3,(H,18,20)
InChIKeyPEKAFBGDODMFQR-UHFFFAOYSA-N
XLogP2.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(2-chloro-5-methylphenyl)-6-methyl-3-(2-methylpropyl)piperazine-2,5-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 1-(2-chloro-5-methylphenyl)-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione?
The IUPAC name of 1-(2-chloro-5-methylphenyl)-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione (CID 107640202) is 1-(2-chloro-5-methylphenyl)-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione.
What is the SMILES notation for 1-(2-chloro-5-methylphenyl)-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione?
The canonical SMILES for 1-(2-chloro-5-methylphenyl)-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione is Cc1ccc(Cl)c(N2C(=O)C(CC(C)C)NC(=O)C2C)c1.
What is the InChIKey of 1-(2-chloro-5-methylphenyl)-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione?
The InChIKey is PEKAFBGDODMFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c1-9(2)7-13-16(21)19(11(4)15(20)18-13)14-8-10(3)5-6-12(14)17/h5-6,8-9,11,13H,7H2,1-4H3,(H,18,20).
What are the key properties of 1-(2-chloro-5-methylphenyl)-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione?
1-(2-chloro-5-methylphenyl)-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione has a molecular weight of 308.81 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-methylphenyl)-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 107640202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).