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

C13H17FIN5O — CID 111231638

IUPAC1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(F)cc1)NCc1nc(C)no1.I
InChIInChI=1S/C13H16FN5O.HI/c1-9-18-12(20-19-9)8-17-13(15-2)16-7-10-3-5-11(14)6-4-10;/h3-6H,7-8H2,1-2H3,(H2,15,16,17);1H
InChIKeyGVNHHWJOZFBAHH-UHFFFAOYSA-N
MW405.22 g/mol
LogP2.00
Rot. Bonds4

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

1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111231638) has the molecular formula C13H17FIN5O and a molecular weight of 405.22 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111231638
Molecular FormulaC13H17FIN5O
Molecular Weight405.22 g/mol
Exact Mass405.05
IUPAC Name1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(F)cc1)NCc1nc(C)no1.I
InChIInChI=1S/C13H16FN5O.HI/c1-9-18-12(20-19-9)8-17-13(15-2)16-7-10-3-5-11(14)6-4-10;/h3-6H,7-8H2,1-2H3,(H2,15,16,17);1H
InChIKeyGVNHHWJOZFBAHH-UHFFFAOYSA-N
XLogP2.00
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.22
LogP ≤ 52.00
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-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111612169
2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(3-methylphenyl)methyl]guanidine
CID 111900321
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111265153
2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295442
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420474
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111170573
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111854475
1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111648613
1-(furan-2-ylmethyl)-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 110935023
2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126018
1-[2-(3-fluorophenyl)-2-methylpropyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111624724
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111230954

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide (CID 111231638) is 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(F)cc1)NCc1nc(C)no1.I.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is GVNHHWJOZFBAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5O.HI/c1-9-18-12(20-19-9)8-17-13(15-2)16-7-10-3-5-11(14)6-4-10;/h3-6H,7-8H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 405.22 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111231638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).