4-[5-ethoxy-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline

C21H20FN3O — CID 123813854

IUPAC4-[5-ethoxy-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline
SMILES[H]/N=C/c1cc(-c2cc(OCC)cnc2-c2ccc(F)c(C)c2)ccc1N
InChIInChI=1S/C21H20FN3O/c1-3-26-17-10-18(14-5-7-20(24)16(9-14)11-23)21(25-12-17)15-4-6-19(22)13(2)8-15/h4-12,23H,3,24H2,1-2H3/b23-11+
InChIKeyPCCYTAHIYZNMPG-FOKLQQMPSA-N
MW349.41 g/mol
LogP4.84
Rot. Bonds5

About 4-[5-ethoxy-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline

4-[5-ethoxy-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline (PubChem CID 123813854) has the molecular formula C21H20FN3O and a molecular weight of 349.41 g/mol. Its IUPAC name is 4-[5-ethoxy-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline.

Molecular Properties

Compound Name4-[5-ethoxy-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline
PubChem CID123813854
Molecular FormulaC21H20FN3O
Molecular Weight349.41 g/mol
Exact Mass349.16
IUPAC Name4-[5-ethoxy-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline
SMILES[H]/N=C/c1cc(-c2cc(OCC)cnc2-c2ccc(F)c(C)c2)ccc1N
InChIInChI=1S/C21H20FN3O/c1-3-26-17-10-18(14-5-7-20(24)16(9-14)11-23)21(25-12-17)15-4-6-19(22)13(2)8-15/h4-12,23H,3,24H2,1-2H3/b23-11+
InChIKeyPCCYTAHIYZNMPG-FOKLQQMPSA-N
XLogP4.84
TPSA71.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-ethoxy-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline?
The IUPAC name of 4-[5-ethoxy-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline (CID 123813854) is 4-[5-ethoxy-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline.
What is the SMILES notation for 4-[5-ethoxy-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline?
The canonical SMILES for 4-[5-ethoxy-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline is [H]/N=C/c1cc(-c2cc(OCC)cnc2-c2ccc(F)c(C)c2)ccc1N.
What is the InChIKey of 4-[5-ethoxy-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline?
The InChIKey is PCCYTAHIYZNMPG-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H20FN3O/c1-3-26-17-10-18(14-5-7-20(24)16(9-14)11-23)21(25-12-17)15-4-6-19(22)13(2)8-15/h4-12,23H,3,24H2,1-2H3/b23-11+.
What are the key properties of 4-[5-ethoxy-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline?
4-[5-ethoxy-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline has a molecular weight of 349.41 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethoxy-2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-2-methanimidoylaniline is sourced from PubChem (CID 123813854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).