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

C20H18FN3O — CID 118448049

IUPAC4-[5-ethoxy-2-(3-fluorophenyl)-3-pyridinyl]-2-methanimidoylaniline
SMILES[H]/N=C/c1cc(-c2cc(OCC)cnc2-c2cccc(F)c2)ccc1N
InChIInChI=1S/C20H18FN3O/c1-2-25-17-10-18(13-6-7-19(23)15(8-13)11-22)20(24-12-17)14-4-3-5-16(21)9-14/h3-12,22H,2,23H2,1H3/b22-11+
InChIKeyBLRJHDCLEADGSM-SSDVNMTOSA-N
MW335.38 g/mol
LogP4.53
Rot. Bonds5

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

4-[5-ethoxy-2-(3-fluorophenyl)-3-pyridinyl]-2-methanimidoylaniline (PubChem CID 118448049) has the molecular formula C20H18FN3O and a molecular weight of 335.38 g/mol. Its IUPAC name is 4-[5-ethoxy-2-(3-fluorophenyl)-3-pyridinyl]-2-methanimidoylaniline.

Molecular Properties

Compound Name4-[5-ethoxy-2-(3-fluorophenyl)-3-pyridinyl]-2-methanimidoylaniline
PubChem CID118448049
Molecular FormulaC20H18FN3O
Molecular Weight335.38 g/mol
Exact Mass335.14
IUPAC Name4-[5-ethoxy-2-(3-fluorophenyl)-3-pyridinyl]-2-methanimidoylaniline
SMILES[H]/N=C/c1cc(-c2cc(OCC)cnc2-c2cccc(F)c2)ccc1N
InChIInChI=1S/C20H18FN3O/c1-2-25-17-10-18(13-6-7-19(23)15(8-13)11-22)20(24-12-17)14-4-3-5-16(21)9-14/h3-12,22H,2,23H2,1H3/b22-11+
InChIKeyBLRJHDCLEADGSM-SSDVNMTOSA-N
XLogP4.53
TPSA71.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 54.53
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-(3-fluorophenyl)-3-pyridinyl]-2-methanimidoylaniline?
The IUPAC name of 4-[5-ethoxy-2-(3-fluorophenyl)-3-pyridinyl]-2-methanimidoylaniline (CID 118448049) is 4-[5-ethoxy-2-(3-fluorophenyl)-3-pyridinyl]-2-methanimidoylaniline.
What is the SMILES notation for 4-[5-ethoxy-2-(3-fluorophenyl)-3-pyridinyl]-2-methanimidoylaniline?
The canonical SMILES for 4-[5-ethoxy-2-(3-fluorophenyl)-3-pyridinyl]-2-methanimidoylaniline is [H]/N=C/c1cc(-c2cc(OCC)cnc2-c2cccc(F)c2)ccc1N.
What is the InChIKey of 4-[5-ethoxy-2-(3-fluorophenyl)-3-pyridinyl]-2-methanimidoylaniline?
The InChIKey is BLRJHDCLEADGSM-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H18FN3O/c1-2-25-17-10-18(13-6-7-19(23)15(8-13)11-22)20(24-12-17)14-4-3-5-16(21)9-14/h3-12,22H,2,23H2,1H3/b22-11+.
What are the key properties of 4-[5-ethoxy-2-(3-fluorophenyl)-3-pyridinyl]-2-methanimidoylaniline?
4-[5-ethoxy-2-(3-fluorophenyl)-3-pyridinyl]-2-methanimidoylaniline has a molecular weight of 335.38 g/mol, XLogP of 4.53, 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-(3-fluorophenyl)-3-pyridinyl]-2-methanimidoylaniline is sourced from PubChem (CID 118448049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).