4-(3-amino-4-chlorobenzoyl)-3-methylpiperazine-2,6-dione

C12H12ClN3O3 — CID 66062454

IUPAC4-(3-amino-4-chlorobenzoyl)-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C12H12ClN3O3/c1-6-11(18)15-10(17)5-16(6)12(19)7-2-3-8(13)9(14)4-7/h2-4,6H,5,14H2,1H3,(H,15,17,18)
InChIKeyMILPLSMVNQHHRM-UHFFFAOYSA-N
MW281.70 g/mol
LogP0.41
Rot. Bonds1

About 4-(3-amino-4-chlorobenzoyl)-3-methylpiperazine-2,6-dione

4-(3-amino-4-chlorobenzoyl)-3-methylpiperazine-2,6-dione (PubChem CID 66062454) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is 4-(3-amino-4-chlorobenzoyl)-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(3-amino-4-chlorobenzoyl)-3-methylpiperazine-2,6-dione
PubChem CID66062454
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name4-(3-amino-4-chlorobenzoyl)-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C12H12ClN3O3/c1-6-11(18)15-10(17)5-16(6)12(19)7-2-3-8(13)9(14)4-7/h2-4,6H,5,14H2,1H3,(H,15,17,18)
InChIKeyMILPLSMVNQHHRM-UHFFFAOYSA-N
XLogP0.41
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 50.41
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-(3-amino-4-chlorobenzoyl)-3-methylpiperazine-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

Related Compounds

4-(4-amino-3-methylbenzoyl)-3-methylpiperazine-2,6-dione
CID 66061873
4-(2,5-dichlorobenzoyl)-3-methylpiperazine-2,6-dione
CID 66061958
3-methyl-4-(2-oxo-1,3-dihydroindole-5-carbonyl)piperazine-2,6-dione
CID 102712524
4-(2-amino-6-chloropyridine-4-carbonyl)-3-methylpiperazine-2,6-dione
CID 66074118
4-(4-hydrazinyl-3-methylbenzoyl)-3-methylpiperazine-2,6-dione
CID 66076244
4-[4-(aminomethyl)benzoyl]-3-methylpiperazine-2,6-dione
CID 66063044
3-(2-methyl-3,5-dioxopiperazine-1-carbonyl)benzenecarbothioamide
CID 66075045
4-(2,6-dichlorobenzoyl)-3-methylpiperazine-2,6-dione
CID 66062103
4-(4-tert-butylbenzoyl)-3-methylpiperazine-2,6-dione
CID 66061337
4-(3-bromobenzoyl)-3-methylpiperazine-2,6-dione
CID 66061547
4-(4-ethylbenzoyl)-3-methylpiperazine-2,6-dione
CID 66062314
4-(3-aminothiophene-2-carbonyl)-3-methylpiperazine-2,6-dione
CID 66063821

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-chlorobenzoyl)-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-(3-amino-4-chlorobenzoyl)-3-methylpiperazine-2,6-dione (CID 66062454) is 4-(3-amino-4-chlorobenzoyl)-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-(3-amino-4-chlorobenzoyl)-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-(3-amino-4-chlorobenzoyl)-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1C(=O)c1ccc(Cl)c(N)c1.
What is the InChIKey of 4-(3-amino-4-chlorobenzoyl)-3-methylpiperazine-2,6-dione?
The InChIKey is MILPLSMVNQHHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c1-6-11(18)15-10(17)5-16(6)12(19)7-2-3-8(13)9(14)4-7/h2-4,6H,5,14H2,1H3,(H,15,17,18).
What are the key properties of 4-(3-amino-4-chlorobenzoyl)-3-methylpiperazine-2,6-dione?
4-(3-amino-4-chlorobenzoyl)-3-methylpiperazine-2,6-dione has a molecular weight of 281.70 g/mol, XLogP of 0.41, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-chlorobenzoyl)-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66062454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).