2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide

C21H22FIN4O — CID 111051409

IUPAC2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1cccnc1Oc1cccc(F)c1)NCCc1ccccc1
InChIInChI=1S/C21H21FN4O.HI/c22-18-9-4-10-19(14-18)27-20-17(8-5-12-24-20)15-26-21(23)25-13-11-16-6-2-1-3-7-16;/h1-10,12,14H,11,13,15H2,(H3,23,25,26);1H
InChIKeyZISJHZWSXHRLKR-UHFFFAOYSA-N
MW492.34 g/mol
LogP4.28
Rot. Bonds7

About 2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide

2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111051409) has the molecular formula C21H22FIN4O and a molecular weight of 492.34 g/mol. Its IUPAC name is 2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111051409
Molecular FormulaC21H22FIN4O
Molecular Weight492.34 g/mol
Exact Mass492.08
IUPAC Name2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1cccnc1Oc1cccc(F)c1)NCCc1ccccc1
InChIInChI=1S/C21H21FN4O.HI/c22-18-9-4-10-19(14-18)27-20-17(8-5-12-24-20)15-26-21(23)25-13-11-16-6-2-1-3-7-16;/h1-10,12,14H,11,13,15H2,(H3,23,25,26);1H
InChIKeyZISJHZWSXHRLKR-UHFFFAOYSA-N
XLogP4.28
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.34
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111051444
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
CID 111051426
2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
CID 110915439
2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111051478
1-butyl-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111150673
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
CID 111051460
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine
CID 111598486
1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111343653
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111224816
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111362533
N-[2-[[2-(3-fluorophenoxy)-3-pyridinyl]methylamino]-2-oxoethyl]-2-(3-fluorophenyl)acetamide
CID 55837977
1-ethyl-2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111404060

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide (CID 111051409) is 2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide is I.N/C(=N\Cc1cccnc1Oc1cccc(F)c1)NCCc1ccccc1.
What is the InChIKey of 2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is ZISJHZWSXHRLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O.HI/c22-18-9-4-10-19(14-18)27-20-17(8-5-12-24-20)15-26-21(23)25-13-11-16-6-2-1-3-7-16;/h1-10,12,14H,11,13,15H2,(H3,23,25,26);1H.
What are the key properties of 2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 492.34 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111051409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).