3-[2-(3,4-diethoxyphenyl)ethylamino]-1-(3-fluoro-4-methylphenyl)pyrazin-2-one

C23H26FN3O3 — CID 18592076

IUPAC3-[2-(3,4-diethoxyphenyl)ethylamino]-1-(3-fluoro-4-methylphenyl)pyrazin-2-one
SMILESCCOc1ccc(CCNc2nccn(-c3ccc(C)c(F)c3)c2=O)cc1OCC
InChIInChI=1S/C23H26FN3O3/c1-4-29-20-9-7-17(14-21(20)30-5-2)10-11-25-22-23(28)27(13-12-26-22)18-8-6-16(3)19(24)15-18/h6-9,12-15H,4-5,10-11H2,1-3H3,(H,25,26)
InChIKeyQNEDQVTYVIJCAS-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.13
Rot. Bonds9

About 3-[2-(3,4-diethoxyphenyl)ethylamino]-1-(3-fluoro-4-methylphenyl)pyrazin-2-one

3-[2-(3,4-diethoxyphenyl)ethylamino]-1-(3-fluoro-4-methylphenyl)pyrazin-2-one (PubChem CID 18592076) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is 3-[2-(3,4-diethoxyphenyl)ethylamino]-1-(3-fluoro-4-methylphenyl)pyrazin-2-one.

Molecular Properties

Compound Name3-[2-(3,4-diethoxyphenyl)ethylamino]-1-(3-fluoro-4-methylphenyl)pyrazin-2-one
PubChem CID18592076
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Name3-[2-(3,4-diethoxyphenyl)ethylamino]-1-(3-fluoro-4-methylphenyl)pyrazin-2-one
SMILESCCOc1ccc(CCNc2nccn(-c3ccc(C)c(F)c3)c2=O)cc1OCC
InChIInChI=1S/C23H26FN3O3/c1-4-29-20-9-7-17(14-21(20)30-5-2)10-11-25-22-23(28)27(13-12-26-22)18-8-6-16(3)19(24)15-18/h6-9,12-15H,4-5,10-11H2,1-3H3,(H,25,26)
InChIKeyQNEDQVTYVIJCAS-UHFFFAOYSA-N
XLogP4.13
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-diethoxyphenyl)ethylamino]-1-(3-fluoro-4-methylphenyl)pyrazin-2-one?
The IUPAC name of 3-[2-(3,4-diethoxyphenyl)ethylamino]-1-(3-fluoro-4-methylphenyl)pyrazin-2-one (CID 18592076) is 3-[2-(3,4-diethoxyphenyl)ethylamino]-1-(3-fluoro-4-methylphenyl)pyrazin-2-one.
What is the SMILES notation for 3-[2-(3,4-diethoxyphenyl)ethylamino]-1-(3-fluoro-4-methylphenyl)pyrazin-2-one?
The canonical SMILES for 3-[2-(3,4-diethoxyphenyl)ethylamino]-1-(3-fluoro-4-methylphenyl)pyrazin-2-one is CCOc1ccc(CCNc2nccn(-c3ccc(C)c(F)c3)c2=O)cc1OCC.
What is the InChIKey of 3-[2-(3,4-diethoxyphenyl)ethylamino]-1-(3-fluoro-4-methylphenyl)pyrazin-2-one?
The InChIKey is QNEDQVTYVIJCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-4-29-20-9-7-17(14-21(20)30-5-2)10-11-25-22-23(28)27(13-12-26-22)18-8-6-16(3)19(24)15-18/h6-9,12-15H,4-5,10-11H2,1-3H3,(H,25,26).
What are the key properties of 3-[2-(3,4-diethoxyphenyl)ethylamino]-1-(3-fluoro-4-methylphenyl)pyrazin-2-one?
3-[2-(3,4-diethoxyphenyl)ethylamino]-1-(3-fluoro-4-methylphenyl)pyrazin-2-one has a molecular weight of 411.48 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-diethoxyphenyl)ethylamino]-1-(3-fluoro-4-methylphenyl)pyrazin-2-one is sourced from PubChem (CID 18592076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).