4-(2-amino-6-methylphenyl)-3,3-dimethylpiperazin-2-one

C13H19N3O — CID 113333770

IUPAC4-(2-amino-6-methylphenyl)-3,3-dimethylpiperazin-2-one
SMILESCc1cccc(N)c1N1CCNC(=O)C1(C)C
InChIInChI=1S/C13H19N3O/c1-9-5-4-6-10(14)11(9)16-8-7-15-12(17)13(16,2)3/h4-6H,7-8,14H2,1-3H3,(H,15,17)
InChIKeyYDSPLEUBEVDLEZ-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.29
Rot. Bonds1

About 4-(2-amino-6-methylphenyl)-3,3-dimethylpiperazin-2-one

4-(2-amino-6-methylphenyl)-3,3-dimethylpiperazin-2-one (PubChem CID 113333770) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-(2-amino-6-methylphenyl)-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(2-amino-6-methylphenyl)-3,3-dimethylpiperazin-2-one
PubChem CID113333770
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name4-(2-amino-6-methylphenyl)-3,3-dimethylpiperazin-2-one
SMILESCc1cccc(N)c1N1CCNC(=O)C1(C)C
InChIInChI=1S/C13H19N3O/c1-9-5-4-6-10(14)11(9)16-8-7-15-12(17)13(16,2)3/h4-6H,7-8,14H2,1-3H3,(H,15,17)
InChIKeyYDSPLEUBEVDLEZ-UHFFFAOYSA-N
XLogP1.29
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-6-methylphenyl)-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-(2-amino-6-methylphenyl)-3,3-dimethylpiperazin-2-one (CID 113333770) is 4-(2-amino-6-methylphenyl)-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-(2-amino-6-methylphenyl)-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-(2-amino-6-methylphenyl)-3,3-dimethylpiperazin-2-one is Cc1cccc(N)c1N1CCNC(=O)C1(C)C.
What is the InChIKey of 4-(2-amino-6-methylphenyl)-3,3-dimethylpiperazin-2-one?
The InChIKey is YDSPLEUBEVDLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-9-5-4-6-10(14)11(9)16-8-7-15-12(17)13(16,2)3/h4-6H,7-8,14H2,1-3H3,(H,15,17).
What are the key properties of 4-(2-amino-6-methylphenyl)-3,3-dimethylpiperazin-2-one?
4-(2-amino-6-methylphenyl)-3,3-dimethylpiperazin-2-one has a molecular weight of 233.31 g/mol, XLogP of 1.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-6-methylphenyl)-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 113333770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).