2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide

C20H20FIN4O2 — CID 111083112

IUPAC2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/Cc2ccc(Oc3cccnc3)c(F)c2)c1.I
InChIInChI=1S/C20H19FN4O2.HI/c1-26-16-5-2-4-15(11-16)25-20(22)24-12-14-7-8-19(18(21)10-14)27-17-6-3-9-23-13-17;/h2-11,13H,12H2,1H3,(H3,22,24,25);1H
InChIKeyHOBVPBDWFJJFPG-UHFFFAOYSA-N
MW494.31 g/mol
LogP4.57
Rot. Bonds6

About 2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide

2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111083112) has the molecular formula C20H20FIN4O2 and a molecular weight of 494.31 g/mol. Its IUPAC name is 2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
PubChem CID111083112
Molecular FormulaC20H20FIN4O2
Molecular Weight494.31 g/mol
Exact Mass494.06
IUPAC Name2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/Cc2ccc(Oc3cccnc3)c(F)c2)c1.I
InChIInChI=1S/C20H19FN4O2.HI/c1-26-16-5-2-4-15(11-16)25-20(22)24-12-14-7-8-19(18(21)10-14)27-17-6-3-9-23-13-17;/h2-11,13H,12H2,1H3,(H3,22,24,25);1H
InChIKeyHOBVPBDWFJJFPG-UHFFFAOYSA-N
XLogP4.57
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.31
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-propylguanidine
CID 111083129
2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111083134
2-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)guanidine
CID 111025676
2-[[4-(2-methoxyphenoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111808571
2-[[4-(2-methoxyphenoxy)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111808572
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111809159
1-(3-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111063263
2-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111091711
1-(3-methoxyphenyl)-2-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111043095
1-(3-phenoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111597443
2-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111091794
1-(3,4-dimethoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine
CID 111023354

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (CID 111083112) is 2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is COc1cccc(N/C(N)=N/Cc2ccc(Oc3cccnc3)c(F)c2)c1.I.
What is the InChIKey of 2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is HOBVPBDWFJJFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2.HI/c1-26-16-5-2-4-15(11-16)25-20(22)24-12-14-7-8-19(18(21)10-14)27-17-6-3-9-23-13-17;/h2-11,13H,12H2,1H3,(H3,22,24,25);1H.
What are the key properties of 2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 494.31 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111083112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).