4-(3-amino-5-methylphenyl)-3-ethylpiperazin-2-one

C13H19N3O — CID 112647787

IUPAC4-(3-amino-5-methylphenyl)-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1c1cc(C)cc(N)c1
InChIInChI=1S/C13H19N3O/c1-3-12-13(17)15-4-5-16(12)11-7-9(2)6-10(14)8-11/h6-8,12H,3-5,14H2,1-2H3,(H,15,17)
InChIKeyDQCSPAZWZBUKAB-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.29
Rot. Bonds2

About 4-(3-amino-5-methylphenyl)-3-ethylpiperazin-2-one

4-(3-amino-5-methylphenyl)-3-ethylpiperazin-2-one (PubChem CID 112647787) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-(3-amino-5-methylphenyl)-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name4-(3-amino-5-methylphenyl)-3-ethylpiperazin-2-one
PubChem CID112647787
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name4-(3-amino-5-methylphenyl)-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1c1cc(C)cc(N)c1
InChIInChI=1S/C13H19N3O/c1-3-12-13(17)15-4-5-16(12)11-7-9(2)6-10(14)8-11/h6-8,12H,3-5,14H2,1-2H3,(H,15,17)
InChIKeyDQCSPAZWZBUKAB-UHFFFAOYSA-N
XLogP1.29
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
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-(3-amino-5-methylphenyl)-3-ethylpiperazin-2-one?
The IUPAC name of 4-(3-amino-5-methylphenyl)-3-ethylpiperazin-2-one (CID 112647787) is 4-(3-amino-5-methylphenyl)-3-ethylpiperazin-2-one.
What is the SMILES notation for 4-(3-amino-5-methylphenyl)-3-ethylpiperazin-2-one?
The canonical SMILES for 4-(3-amino-5-methylphenyl)-3-ethylpiperazin-2-one is CCC1C(=O)NCCN1c1cc(C)cc(N)c1.
What is the InChIKey of 4-(3-amino-5-methylphenyl)-3-ethylpiperazin-2-one?
The InChIKey is DQCSPAZWZBUKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-3-12-13(17)15-4-5-16(12)11-7-9(2)6-10(14)8-11/h6-8,12H,3-5,14H2,1-2H3,(H,15,17).
What are the key properties of 4-(3-amino-5-methylphenyl)-3-ethylpiperazin-2-one?
4-(3-amino-5-methylphenyl)-3-ethylpiperazin-2-one has a molecular weight of 233.31 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-5-methylphenyl)-3-ethylpiperazin-2-one is sourced from PubChem (CID 112647787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).