4-(2-amino-5-ethoxy-4-fluorophenyl)-3,3-dimethylpiperazin-2-one

C14H20FN3O2 — CID 63595982

IUPAC4-(2-amino-5-ethoxy-4-fluorophenyl)-3,3-dimethylpiperazin-2-one
SMILESCCOc1cc(N2CCNC(=O)C2(C)C)c(N)cc1F
InChIInChI=1S/C14H20FN3O2/c1-4-20-12-8-11(10(16)7-9(12)15)18-6-5-17-13(19)14(18,2)3/h7-8H,4-6,16H2,1-3H3,(H,17,19)
InChIKeyQDSZHIJTOMVQEX-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.52
Rot. Bonds3

About 4-(2-amino-5-ethoxy-4-fluorophenyl)-3,3-dimethylpiperazin-2-one

4-(2-amino-5-ethoxy-4-fluorophenyl)-3,3-dimethylpiperazin-2-one (PubChem CID 63595982) has the molecular formula C14H20FN3O2 and a molecular weight of 281.33 g/mol. Its IUPAC name is 4-(2-amino-5-ethoxy-4-fluorophenyl)-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(2-amino-5-ethoxy-4-fluorophenyl)-3,3-dimethylpiperazin-2-one
PubChem CID63595982
Molecular FormulaC14H20FN3O2
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC Name4-(2-amino-5-ethoxy-4-fluorophenyl)-3,3-dimethylpiperazin-2-one
SMILESCCOc1cc(N2CCNC(=O)C2(C)C)c(N)cc1F
InChIInChI=1S/C14H20FN3O2/c1-4-20-12-8-11(10(16)7-9(12)15)18-6-5-17-13(19)14(18,2)3/h7-8H,4-6,16H2,1-3H3,(H,17,19)
InChIKeyQDSZHIJTOMVQEX-UHFFFAOYSA-N
XLogP1.52
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-5-ethoxy-4-fluorophenyl)-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-(2-amino-5-ethoxy-4-fluorophenyl)-3,3-dimethylpiperazin-2-one (CID 63595982) is 4-(2-amino-5-ethoxy-4-fluorophenyl)-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-(2-amino-5-ethoxy-4-fluorophenyl)-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-(2-amino-5-ethoxy-4-fluorophenyl)-3,3-dimethylpiperazin-2-one is CCOc1cc(N2CCNC(=O)C2(C)C)c(N)cc1F.
What is the InChIKey of 4-(2-amino-5-ethoxy-4-fluorophenyl)-3,3-dimethylpiperazin-2-one?
The InChIKey is QDSZHIJTOMVQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2/c1-4-20-12-8-11(10(16)7-9(12)15)18-6-5-17-13(19)14(18,2)3/h7-8H,4-6,16H2,1-3H3,(H,17,19).
What are the key properties of 4-(2-amino-5-ethoxy-4-fluorophenyl)-3,3-dimethylpiperazin-2-one?
4-(2-amino-5-ethoxy-4-fluorophenyl)-3,3-dimethylpiperazin-2-one has a molecular weight of 281.33 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-ethoxy-4-fluorophenyl)-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 63595982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).