4-(4-amino-2,6-dichlorophenyl)-3-ethylpiperazine-2,6-dione

C12H13Cl2N3O2 — CID 106890549

IUPAC4-(4-amino-2,6-dichlorophenyl)-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1c1c(Cl)cc(N)cc1Cl
InChIInChI=1S/C12H13Cl2N3O2/c1-2-9-12(19)16-10(18)5-17(9)11-7(13)3-6(15)4-8(11)14/h3-4,9H,2,5,15H2,1H3,(H,16,18,19)
InChIKeyFOBSUVIETHEWLJ-UHFFFAOYSA-N
MW302.16 g/mol
LogP1.82
Rot. Bonds2

About 4-(4-amino-2,6-dichlorophenyl)-3-ethylpiperazine-2,6-dione

4-(4-amino-2,6-dichlorophenyl)-3-ethylpiperazine-2,6-dione (PubChem CID 106890549) has the molecular formula C12H13Cl2N3O2 and a molecular weight of 302.16 g/mol. Its IUPAC name is 4-(4-amino-2,6-dichlorophenyl)-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(4-amino-2,6-dichlorophenyl)-3-ethylpiperazine-2,6-dione
PubChem CID106890549
Molecular FormulaC12H13Cl2N3O2
Molecular Weight302.16 g/mol
Exact Mass301.04
IUPAC Name4-(4-amino-2,6-dichlorophenyl)-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1c1c(Cl)cc(N)cc1Cl
InChIInChI=1S/C12H13Cl2N3O2/c1-2-9-12(19)16-10(18)5-17(9)11-7(13)3-6(15)4-8(11)14/h3-4,9H,2,5,15H2,1H3,(H,16,18,19)
InChIKeyFOBSUVIETHEWLJ-UHFFFAOYSA-N
XLogP1.82
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-amino-2,6-dichlorophenyl)-3-ethylpiperazine-2,6-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 4-(4-amino-2,6-dichlorophenyl)-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-(4-amino-2,6-dichlorophenyl)-3-ethylpiperazine-2,6-dione (CID 106890549) is 4-(4-amino-2,6-dichlorophenyl)-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-(4-amino-2,6-dichlorophenyl)-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-(4-amino-2,6-dichlorophenyl)-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1c1c(Cl)cc(N)cc1Cl.
What is the InChIKey of 4-(4-amino-2,6-dichlorophenyl)-3-ethylpiperazine-2,6-dione?
The InChIKey is FOBSUVIETHEWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O2/c1-2-9-12(19)16-10(18)5-17(9)11-7(13)3-6(15)4-8(11)14/h3-4,9H,2,5,15H2,1H3,(H,16,18,19).
What are the key properties of 4-(4-amino-2,6-dichlorophenyl)-3-ethylpiperazine-2,6-dione?
4-(4-amino-2,6-dichlorophenyl)-3-ethylpiperazine-2,6-dione has a molecular weight of 302.16 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2,6-dichlorophenyl)-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 106890549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).