1-(4-bromo-3,5-dimethylphenyl)-3-cyclopropyl-3-methylpiperazine-2,5-dione

C16H19BrN2O2 — CID 107580172

IUPAC1-(4-bromo-3,5-dimethylphenyl)-3-cyclopropyl-3-methylpiperazine-2,5-dione
SMILESCc1cc(N2CC(=O)NC(C)(C3CC3)C2=O)cc(C)c1Br
InChIInChI=1S/C16H19BrN2O2/c1-9-6-12(7-10(2)14(9)17)19-8-13(20)18-16(3,15(19)21)11-4-5-11/h6-7,11H,4-5,8H2,1-3H3,(H,18,20)
InChIKeyOZBCTAHEJKASEZ-UHFFFAOYSA-N
MW351.24 g/mol
LogP2.70
Rot. Bonds2

About 1-(4-bromo-3,5-dimethylphenyl)-3-cyclopropyl-3-methylpiperazine-2,5-dione

1-(4-bromo-3,5-dimethylphenyl)-3-cyclopropyl-3-methylpiperazine-2,5-dione (PubChem CID 107580172) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylphenyl)-3-cyclopropyl-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylphenyl)-3-cyclopropyl-3-methylpiperazine-2,5-dione
PubChem CID107580172
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC Name1-(4-bromo-3,5-dimethylphenyl)-3-cyclopropyl-3-methylpiperazine-2,5-dione
SMILESCc1cc(N2CC(=O)NC(C)(C3CC3)C2=O)cc(C)c1Br
InChIInChI=1S/C16H19BrN2O2/c1-9-6-12(7-10(2)14(9)17)19-8-13(20)18-16(3,15(19)21)11-4-5-11/h6-7,11H,4-5,8H2,1-3H3,(H,18,20)
InChIKeyOZBCTAHEJKASEZ-UHFFFAOYSA-N
XLogP2.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-3-cyclopropyl-3-methylpiperazine-2,5-dione?
The IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-3-cyclopropyl-3-methylpiperazine-2,5-dione (CID 107580172) is 1-(4-bromo-3,5-dimethylphenyl)-3-cyclopropyl-3-methylpiperazine-2,5-dione.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylphenyl)-3-cyclopropyl-3-methylpiperazine-2,5-dione?
The canonical SMILES for 1-(4-bromo-3,5-dimethylphenyl)-3-cyclopropyl-3-methylpiperazine-2,5-dione is Cc1cc(N2CC(=O)NC(C)(C3CC3)C2=O)cc(C)c1Br.
What is the InChIKey of 1-(4-bromo-3,5-dimethylphenyl)-3-cyclopropyl-3-methylpiperazine-2,5-dione?
The InChIKey is OZBCTAHEJKASEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-9-6-12(7-10(2)14(9)17)19-8-13(20)18-16(3,15(19)21)11-4-5-11/h6-7,11H,4-5,8H2,1-3H3,(H,18,20).
What are the key properties of 1-(4-bromo-3,5-dimethylphenyl)-3-cyclopropyl-3-methylpiperazine-2,5-dione?
1-(4-bromo-3,5-dimethylphenyl)-3-cyclopropyl-3-methylpiperazine-2,5-dione has a molecular weight of 351.24 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylphenyl)-3-cyclopropyl-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 107580172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).