1-(2-ethoxyphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one

C20H21FN2O3 — CID 46036147

IUPAC1-(2-ethoxyphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one
SMILESCCOc1ccccc1N1CCN(C(=O)c2ccc(F)cc2)C(C)C1=O
InChIInChI=1S/C20H21FN2O3/c1-3-26-18-7-5-4-6-17(18)23-13-12-22(14(2)19(23)24)20(25)15-8-10-16(21)11-9-15/h4-11,14H,3,12-13H2,1-2H3
InChIKeyNLUNCVPXPJIZAD-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.10
Rot. Bonds4

About 1-(2-ethoxyphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one

1-(2-ethoxyphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one (PubChem CID 46036147) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one
PubChem CID46036147
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name1-(2-ethoxyphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one
SMILESCCOc1ccccc1N1CCN(C(=O)c2ccc(F)cc2)C(C)C1=O
InChIInChI=1S/C20H21FN2O3/c1-3-26-18-7-5-4-6-17(18)23-13-12-22(14(2)19(23)24)20(25)15-8-10-16(21)11-9-15/h4-11,14H,3,12-13H2,1-2H3
InChIKeyNLUNCVPXPJIZAD-UHFFFAOYSA-N
XLogP3.10
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(2-ethoxyphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one?
The IUPAC name of 1-(2-ethoxyphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one (CID 46036147) is 1-(2-ethoxyphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one.
What is the SMILES notation for 1-(2-ethoxyphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one?
The canonical SMILES for 1-(2-ethoxyphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one is CCOc1ccccc1N1CCN(C(=O)c2ccc(F)cc2)C(C)C1=O.
What is the InChIKey of 1-(2-ethoxyphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one?
The InChIKey is NLUNCVPXPJIZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-3-26-18-7-5-4-6-17(18)23-13-12-22(14(2)19(23)24)20(25)15-8-10-16(21)11-9-15/h4-11,14H,3,12-13H2,1-2H3.
What are the key properties of 1-(2-ethoxyphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one?
1-(2-ethoxyphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one has a molecular weight of 356.40 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-4-(4-fluorobenzoyl)-3-methylpiperazin-2-one is sourced from PubChem (CID 46036147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).