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

C13H17N3O2 — CID 66069644

IUPAC4-(2-amino-4-methylphenyl)-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1c1ccc(C)cc1N
InChIInChI=1S/C13H17N3O2/c1-3-10-13(18)15-12(17)7-16(10)11-5-4-8(2)6-9(11)14/h4-6,10H,3,7,14H2,1-2H3,(H,15,17,18)
InChIKeyZKOKJZUQMFTDJF-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.82
Rot. Bonds2

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

4-(2-amino-4-methylphenyl)-3-ethylpiperazine-2,6-dione (PubChem CID 66069644) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 4-(2-amino-4-methylphenyl)-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(2-amino-4-methylphenyl)-3-ethylpiperazine-2,6-dione
PubChem CID66069644
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name4-(2-amino-4-methylphenyl)-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1c1ccc(C)cc1N
InChIInChI=1S/C13H17N3O2/c1-3-10-13(18)15-12(17)7-16(10)11-5-4-8(2)6-9(11)14/h4-6,10H,3,7,14H2,1-2H3,(H,15,17,18)
InChIKeyZKOKJZUQMFTDJF-UHFFFAOYSA-N
XLogP0.82
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.82
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'}

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Related Compounds

4-[2-amino-4-(trifluoromethyl)phenyl]-3-ethylpiperazine-2,6-dione
CID 66068872
4-[4-amino-2-(trifluoromethyl)phenyl]-3-ethylpiperazine-2,6-dione
CID 66067716
4-(2-amino-4-bromo-5-fluorophenyl)-3-ethylpiperazine-2,6-dione
CID 66111348
4-(2-ethyl-3,5-dioxopiperazin-1-yl)-3-methylbenzoic acid
CID 66067764
4-(5-aminoquinolin-8-yl)-3-ethylpiperazine-2,6-dione
CID 66068288
4-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3-ethylpiperazine-2,6-dione
CID 79026800
4-(4-amino-2,6-dichlorophenyl)-3-ethylpiperazine-2,6-dione
CID 106890549
5-bromo-2-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenecarbothioamide
CID 114891889
3-chloro-4-(2-ethyl-3,5-dioxopiperazin-1-yl)benzoic acid
CID 81152303
2-amino-3-(2-ethyl-3,5-dioxopiperazin-1-yl)benzenesulfonamide
CID 115992830
4-[2-bromo-4-(1-hydroxyethyl)phenyl]-3-ethylpiperazine-2,6-dione
CID 66069126
4-(3-amino-4-nitrophenyl)-3-ethylpiperazine-2,6-dione
CID 106751750

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-methylphenyl)-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-(2-amino-4-methylphenyl)-3-ethylpiperazine-2,6-dione (CID 66069644) is 4-(2-amino-4-methylphenyl)-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-(2-amino-4-methylphenyl)-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-(2-amino-4-methylphenyl)-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1c1ccc(C)cc1N.
What is the InChIKey of 4-(2-amino-4-methylphenyl)-3-ethylpiperazine-2,6-dione?
The InChIKey is ZKOKJZUQMFTDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-3-10-13(18)15-12(17)7-16(10)11-5-4-8(2)6-9(11)14/h4-6,10H,3,7,14H2,1-2H3,(H,15,17,18).
What are the key properties of 4-(2-amino-4-methylphenyl)-3-ethylpiperazine-2,6-dione?
4-(2-amino-4-methylphenyl)-3-ethylpiperazine-2,6-dione has a molecular weight of 247.30 g/mol, XLogP of 0.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-methylphenyl)-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 66069644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).