1-(4-bromo-2,3-dichlorophenyl)-3,6-diethylpiperazine-2,5-dione

C14H15BrCl2N2O2 — CID 107794472

IUPAC1-(4-bromo-2,3-dichlorophenyl)-3,6-diethylpiperazine-2,5-dione
SMILESCCC1NC(=O)C(CC)N(c2ccc(Br)c(Cl)c2Cl)C1=O
InChIInChI=1S/C14H15BrCl2N2O2/c1-3-8-14(21)19(9(4-2)13(20)18-8)10-6-5-7(15)11(16)12(10)17/h5-6,8-9H,3-4H2,1-2H3,(H,18,20)
InChIKeyHMQVVSYFTZPSOY-UHFFFAOYSA-N
MW394.10 g/mol
LogP3.78
Rot. Bonds3

About 1-(4-bromo-2,3-dichlorophenyl)-3,6-diethylpiperazine-2,5-dione

1-(4-bromo-2,3-dichlorophenyl)-3,6-diethylpiperazine-2,5-dione (PubChem CID 107794472) has the molecular formula C14H15BrCl2N2O2 and a molecular weight of 394.10 g/mol. Its IUPAC name is 1-(4-bromo-2,3-dichlorophenyl)-3,6-diethylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-(4-bromo-2,3-dichlorophenyl)-3,6-diethylpiperazine-2,5-dione
PubChem CID107794472
Molecular FormulaC14H15BrCl2N2O2
Molecular Weight394.10 g/mol
Exact Mass391.97
IUPAC Name1-(4-bromo-2,3-dichlorophenyl)-3,6-diethylpiperazine-2,5-dione
SMILESCCC1NC(=O)C(CC)N(c2ccc(Br)c(Cl)c2Cl)C1=O
InChIInChI=1S/C14H15BrCl2N2O2/c1-3-8-14(21)19(9(4-2)13(20)18-8)10-6-5-7(15)11(16)12(10)17/h5-6,8-9H,3-4H2,1-2H3,(H,18,20)
InChIKeyHMQVVSYFTZPSOY-UHFFFAOYSA-N
XLogP3.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.10
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-(4-bromo-2,3-dichlorophenyl)-3,6-diethylpiperazine-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-bromo-2,3-dichlorophenyl)-3,6-diethylpiperazine-2,5-dione?
The IUPAC name of 1-(4-bromo-2,3-dichlorophenyl)-3,6-diethylpiperazine-2,5-dione (CID 107794472) is 1-(4-bromo-2,3-dichlorophenyl)-3,6-diethylpiperazine-2,5-dione.
What is the SMILES notation for 1-(4-bromo-2,3-dichlorophenyl)-3,6-diethylpiperazine-2,5-dione?
The canonical SMILES for 1-(4-bromo-2,3-dichlorophenyl)-3,6-diethylpiperazine-2,5-dione is CCC1NC(=O)C(CC)N(c2ccc(Br)c(Cl)c2Cl)C1=O.
What is the InChIKey of 1-(4-bromo-2,3-dichlorophenyl)-3,6-diethylpiperazine-2,5-dione?
The InChIKey is HMQVVSYFTZPSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrCl2N2O2/c1-3-8-14(21)19(9(4-2)13(20)18-8)10-6-5-7(15)11(16)12(10)17/h5-6,8-9H,3-4H2,1-2H3,(H,18,20).
What are the key properties of 1-(4-bromo-2,3-dichlorophenyl)-3,6-diethylpiperazine-2,5-dione?
1-(4-bromo-2,3-dichlorophenyl)-3,6-diethylpiperazine-2,5-dione has a molecular weight of 394.10 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,3-dichlorophenyl)-3,6-diethylpiperazine-2,5-dione is sourced from PubChem (CID 107794472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).