1-[(4-bromophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione

C13H15BrN2O2 — CID 64879908

IUPAC1-[(4-bromophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione
SMILESCC1(C)C(=O)NCC(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C13H15BrN2O2/c1-13(2)12(18)15-7-11(17)16(13)8-9-3-5-10(14)6-4-9/h3-6H,7-8H2,1-2H3,(H,15,18)
InChIKeyKYHCLHJHBJRYRL-UHFFFAOYSA-N
MW311.18 g/mol
LogP1.69
Rot. Bonds2

About 1-[(4-bromophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione

1-[(4-bromophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione (PubChem CID 64879908) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione
PubChem CID64879908
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name1-[(4-bromophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione
SMILESCC1(C)C(=O)NCC(=O)N1Cc1ccc(Br)cc1
InChIInChI=1S/C13H15BrN2O2/c1-13(2)12(18)15-7-11(17)16(13)8-9-3-5-10(14)6-4-9/h3-6H,7-8H2,1-2H3,(H,15,18)
InChIKeyKYHCLHJHBJRYRL-UHFFFAOYSA-N
XLogP1.69
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(4-bromophenyl)methyl]-6,6-dimethylpiperazine-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-[(4-bromophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione?
The IUPAC name of 1-[(4-bromophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione (CID 64879908) is 1-[(4-bromophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione is CC1(C)C(=O)NCC(=O)N1Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione?
The InChIKey is KYHCLHJHBJRYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-13(2)12(18)15-7-11(17)16(13)8-9-3-5-10(14)6-4-9/h3-6H,7-8H2,1-2H3,(H,15,18).
What are the key properties of 1-[(4-bromophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione?
1-[(4-bromophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione has a molecular weight of 311.18 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-6,6-dimethylpiperazine-2,5-dione is sourced from PubChem (CID 64879908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).