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

C13H15N3O3 — CID 66061873

IUPAC4-(4-amino-3-methylbenzoyl)-3-methylpiperazine-2,6-dione
SMILESCc1cc(C(=O)N2CC(=O)NC(=O)C2C)ccc1N
InChIInChI=1S/C13H15N3O3/c1-7-5-9(3-4-10(7)14)13(19)16-6-11(17)15-12(18)8(16)2/h3-5,8H,6,14H2,1-2H3,(H,15,17,18)
InChIKeyWUCSNKCVWCECES-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.06
Rot. Bonds1

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

4-(4-amino-3-methylbenzoyl)-3-methylpiperazine-2,6-dione (PubChem CID 66061873) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-(4-amino-3-methylbenzoyl)-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(4-amino-3-methylbenzoyl)-3-methylpiperazine-2,6-dione
PubChem CID66061873
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name4-(4-amino-3-methylbenzoyl)-3-methylpiperazine-2,6-dione
SMILESCc1cc(C(=O)N2CC(=O)NC(=O)C2C)ccc1N
InChIInChI=1S/C13H15N3O3/c1-7-5-9(3-4-10(7)14)13(19)16-6-11(17)15-12(18)8(16)2/h3-5,8H,6,14H2,1-2H3,(H,15,17,18)
InChIKeyWUCSNKCVWCECES-UHFFFAOYSA-N
XLogP0.06
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.06
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'}

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Related Compounds

4-(4-hydrazinyl-3-methylbenzoyl)-3-methylpiperazine-2,6-dione
CID 66076244
4-(3-amino-4-chlorobenzoyl)-3-methylpiperazine-2,6-dione
CID 66062454
3-methyl-4-(2-oxo-1,3-dihydroindole-5-carbonyl)piperazine-2,6-dione
CID 102712524
4-(3-bromobenzoyl)-3-methylpiperazine-2,6-dione
CID 66061547
4-(4-bromo-2-methylbenzoyl)-3-methylpiperazine-2,6-dione
CID 66063304
4-(2,4-dimethylbenzoyl)-3-methylpiperazine-2,6-dione
CID 66061744
4-[4-(aminomethyl)benzoyl]-3-methylpiperazine-2,6-dione
CID 66063044
3-(2-methyl-3,5-dioxopiperazine-1-carbonyl)benzenecarbothioamide
CID 66075045
4-(4-tert-butylbenzoyl)-3-methylpiperazine-2,6-dione
CID 66061337
4-(4-ethylbenzoyl)-3-methylpiperazine-2,6-dione
CID 66062314
3-methyl-4-(pyrimidine-5-carbonyl)piperazine-2,6-dione
CID 102922193
4-(3-aminothiophene-2-carbonyl)-3-methylpiperazine-2,6-dione
CID 66063821

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-methylbenzoyl)-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-(4-amino-3-methylbenzoyl)-3-methylpiperazine-2,6-dione (CID 66061873) is 4-(4-amino-3-methylbenzoyl)-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-(4-amino-3-methylbenzoyl)-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-(4-amino-3-methylbenzoyl)-3-methylpiperazine-2,6-dione is Cc1cc(C(=O)N2CC(=O)NC(=O)C2C)ccc1N.
What is the InChIKey of 4-(4-amino-3-methylbenzoyl)-3-methylpiperazine-2,6-dione?
The InChIKey is WUCSNKCVWCECES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-7-5-9(3-4-10(7)14)13(19)16-6-11(17)15-12(18)8(16)2/h3-5,8H,6,14H2,1-2H3,(H,15,17,18).
What are the key properties of 4-(4-amino-3-methylbenzoyl)-3-methylpiperazine-2,6-dione?
4-(4-amino-3-methylbenzoyl)-3-methylpiperazine-2,6-dione has a molecular weight of 261.28 g/mol, XLogP of 0.06, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-methylbenzoyl)-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66061873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).