1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide

C14H19FIN5O — CID 111602426

IUPAC1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C)c(F)c1)NCc1noc(C)n1.I
InChIInChI=1S/C14H18FN5O.HI/c1-9-4-5-11(6-12(9)15)7-17-14(16-3)18-8-13-19-10(2)21-20-13;/h4-6H,7-8H2,1-3H3,(H2,16,17,18);1H
InChIKeyNREWBBHEKOGAHL-UHFFFAOYSA-N
MW419.24 g/mol
LogP2.31
Rot. Bonds4

About 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide

1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111602426) has the molecular formula C14H19FIN5O and a molecular weight of 419.24 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111602426
Molecular FormulaC14H19FIN5O
Molecular Weight419.24 g/mol
Exact Mass419.06
IUPAC Name1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C)c(F)c1)NCc1noc(C)n1.I
InChIInChI=1S/C14H18FN5O.HI/c1-9-4-5-11(6-12(9)15)7-17-14(16-3)18-8-13-19-10(2)21-20-13;/h4-6H,7-8H2,1-3H3,(H2,16,17,18);1H
InChIKeyNREWBBHEKOGAHL-UHFFFAOYSA-N
XLogP2.31
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.24
LogP ≤ 52.31
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

1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 111846654
1-[(2,5-dimethylfuran-3-yl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111580780
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979148
1-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111847075
2-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111602061
1-(furan-2-ylmethyl)-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111465127
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111135631
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111588354
N-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111844521
3-[(3-fluoro-4-methylphenyl)methyl]-1,1,2-trimethylguanidine;hydroiodide
CID 111844886
1-[(3-cyanophenyl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111846458
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111844628

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide (CID 111602426) is 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(C)c(F)c1)NCc1noc(C)n1.I.
What is the InChIKey of 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is NREWBBHEKOGAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5O.HI/c1-9-4-5-11(6-12(9)15)7-17-14(16-3)18-8-13-19-10(2)21-20-13;/h4-6H,7-8H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide?
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 419.24 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111602426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).