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

C13H18FN3O — CID 103590402

IUPAC4-(2-amino-4-fluoro-5-methylphenyl)-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1c1cc(C)c(F)cc1N
InChIInChI=1S/C13H18FN3O/c1-3-11-13(18)16-4-5-17(11)12-6-8(2)9(14)7-10(12)15/h6-7,11H,3-5,15H2,1-2H3,(H,16,18)
InChIKeyHBUDWKJZRFTXQV-UHFFFAOYSA-N
MW251.30 g/mol
LogP1.43
Rot. Bonds2

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

4-(2-amino-4-fluoro-5-methylphenyl)-3-ethylpiperazin-2-one (PubChem CID 103590402) has the molecular formula C13H18FN3O and a molecular weight of 251.30 g/mol. Its IUPAC name is 4-(2-amino-4-fluoro-5-methylphenyl)-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name4-(2-amino-4-fluoro-5-methylphenyl)-3-ethylpiperazin-2-one
PubChem CID103590402
Molecular FormulaC13H18FN3O
Molecular Weight251.30 g/mol
Exact Mass251.14
IUPAC Name4-(2-amino-4-fluoro-5-methylphenyl)-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1c1cc(C)c(F)cc1N
InChIInChI=1S/C13H18FN3O/c1-3-11-13(18)16-4-5-17(11)12-6-8(2)9(14)7-10(12)15/h6-7,11H,3-5,15H2,1-2H3,(H,16,18)
InChIKeyHBUDWKJZRFTXQV-UHFFFAOYSA-N
XLogP1.43
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-amino-2-(difluoromethyl)phenyl]-3-ethylpiperazin-2-one
CID 55229272
4-(3-amino-5-methylphenyl)-3-ethylpiperazin-2-one
CID 112647787
4-(4-amino-2-chlorophenyl)-3-ethylpiperazin-2-one
CID 55227245
2-(2-ethyl-3-oxopiperazin-1-yl)-5-fluorobenzaldehyde
CID 55217306
4-(4-acetyl-2-fluorophenyl)-3-ethylpiperazin-2-one
CID 55216726
4-[2-(aminomethyl)-4-methylphenyl]-3-ethylpiperazin-2-one
CID 107926218
5-amino-3-(2-ethyl-3-oxopiperazin-1-yl)-2-methylbenzenesulfonamide
CID 79901277
4-(2-amino-3-pyridinyl)-3-ethylpiperazin-2-one
CID 104540385
2-(2-ethyl-3-oxopiperazin-1-yl)-6-fluorobenzenecarbothioamide
CID 79519495
4-(2-amino-4-bromo-5-fluorophenyl)-3-ethylpiperazine-2,6-dione
CID 66111348
4-[2-amino-5-(difluoromethoxy)-4-fluorophenyl]-3-methylpiperazin-2-one
CID 63596842
4-[2-(1-aminoethyl)phenyl]-3-ethylpiperazin-2-one
CID 63601313

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-fluoro-5-methylphenyl)-3-ethylpiperazin-2-one?
The IUPAC name of 4-(2-amino-4-fluoro-5-methylphenyl)-3-ethylpiperazin-2-one (CID 103590402) is 4-(2-amino-4-fluoro-5-methylphenyl)-3-ethylpiperazin-2-one.
What is the SMILES notation for 4-(2-amino-4-fluoro-5-methylphenyl)-3-ethylpiperazin-2-one?
The canonical SMILES for 4-(2-amino-4-fluoro-5-methylphenyl)-3-ethylpiperazin-2-one is CCC1C(=O)NCCN1c1cc(C)c(F)cc1N.
What is the InChIKey of 4-(2-amino-4-fluoro-5-methylphenyl)-3-ethylpiperazin-2-one?
The InChIKey is HBUDWKJZRFTXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O/c1-3-11-13(18)16-4-5-17(11)12-6-8(2)9(14)7-10(12)15/h6-7,11H,3-5,15H2,1-2H3,(H,16,18).
What are the key properties of 4-(2-amino-4-fluoro-5-methylphenyl)-3-ethylpiperazin-2-one?
4-(2-amino-4-fluoro-5-methylphenyl)-3-ethylpiperazin-2-one has a molecular weight of 251.30 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-fluoro-5-methylphenyl)-3-ethylpiperazin-2-one is sourced from PubChem (CID 103590402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).