1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

C19H22FIN6O — CID 111956268

IUPAC1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Oc2ccc(F)cc2)nc1)NCc1ccnn1C.I
InChIInChI=1S/C19H21FN6O.HI/c1-21-19(24-13-16-9-10-25-26(16)2)23-12-14-3-8-18(22-11-14)27-17-6-4-15(20)5-7-17;/h3-11H,12-13H2,1-2H3,(H2,21,23,24);1H
InChIKeyAXQXRRUCNSDSPA-UHFFFAOYSA-N
MW496.33 g/mol
LogP3.23
Rot. Bonds6

About 1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111956268) has the molecular formula C19H22FIN6O and a molecular weight of 496.33 g/mol. Its IUPAC name is 1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111956268
Molecular FormulaC19H22FIN6O
Molecular Weight496.33 g/mol
Exact Mass496.09
IUPAC Name1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Oc2ccc(F)cc2)nc1)NCc1ccnn1C.I
InChIInChI=1S/C19H21FN6O.HI/c1-21-19(24-13-16-9-10-25-26(16)2)23-12-14-3-8-18(22-11-14)27-17-6-4-15(20)5-7-17;/h3-11H,12-13H2,1-2H3,(H2,21,23,24);1H
InChIKeyAXQXRRUCNSDSPA-UHFFFAOYSA-N
XLogP3.23
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.33
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[[4-(4-fluorophenoxy)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954758
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232698
1-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955076
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906616
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111878003
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171350
1-[4-(4-fluorophenoxy)butyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111419752
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111941245
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111864594
1-(3-ethoxypropyl)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111224099
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111131653
1-benzyl-3-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110952307

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111956268) is 1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(Oc2ccc(F)cc2)nc1)NCc1ccnn1C.I.
What is the InChIKey of 1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is AXQXRRUCNSDSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN6O.HI/c1-21-19(24-13-16-9-10-25-26(16)2)23-12-14-3-8-18(22-11-14)27-17-6-4-15(20)5-7-17;/h3-11H,12-13H2,1-2H3,(H2,21,23,24);1H.
What are the key properties of 1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 496.33 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111956268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).