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

C15H21FIN5O — CID 110032017

IUPAC1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-2-propylguanidine;hydroiodide
SMILESCCC/N=C(\N)NCCCc1nc(-c2ccc(F)cc2)no1.I
InChIInChI=1S/C15H20FN5O.HI/c1-2-9-18-15(17)19-10-3-4-13-20-14(21-22-13)11-5-7-12(16)8-6-11;/h5-8H,2-4,9-10H2,1H3,(H3,17,18,19);1H
InChIKeyABRJTAXCJITMKD-UHFFFAOYSA-N
MW433.27 g/mol
LogP2.74
Rot. Bonds7

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

1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-2-propylguanidine;hydroiodide (PubChem CID 110032017) has the molecular formula C15H21FIN5O and a molecular weight of 433.27 g/mol. Its IUPAC name is 1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-2-propylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-2-propylguanidine;hydroiodide
PubChem CID110032017
Molecular FormulaC15H21FIN5O
Molecular Weight433.27 g/mol
Exact Mass433.08
IUPAC Name1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-2-propylguanidine;hydroiodide
SMILESCCC/N=C(\N)NCCCc1nc(-c2ccc(F)cc2)no1.I
InChIInChI=1S/C15H20FN5O.HI/c1-2-9-18-15(17)19-10-3-4-13-20-14(21-22-13)11-5-7-12(16)8-6-11;/h5-8H,2-4,9-10H2,1H3,(H3,17,18,19);1H
InChIKeyABRJTAXCJITMKD-UHFFFAOYSA-N
XLogP2.74
TPSA89.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.27
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-1-(3-methylbutyl)guanidine
CID 110032010
1-butyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]guanidine;hydroiodide
CID 111036153
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-propylguanidine;hydroiodide
CID 111813793
4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-pentylbutanamide
CID 38885235
2-butyl-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydroiodide
CID 111588350
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111809531
4-fluoro-N-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]benzamide
CID 51064588
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-propylpropanamide
CID 27256344
1-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111036173
3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylcarbamoyl-methylamino]propanoic acid
CID 122009623
1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-3-(furan-2-ylmethyl)-2-methylguanidine
CID 110029258
2-[2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylamino]-2-oxoethyl]sulfanylacetic acid
CID 120552836

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-2-propylguanidine;hydroiodide?
The IUPAC name of 1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-2-propylguanidine;hydroiodide (CID 110032017) is 1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-2-propylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-2-propylguanidine;hydroiodide?
The canonical SMILES for 1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-2-propylguanidine;hydroiodide is CCC/N=C(\N)NCCCc1nc(-c2ccc(F)cc2)no1.I.
What is the InChIKey of 1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-2-propylguanidine;hydroiodide?
The InChIKey is ABRJTAXCJITMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN5O.HI/c1-2-9-18-15(17)19-10-3-4-13-20-14(21-22-13)11-5-7-12(16)8-6-11;/h5-8H,2-4,9-10H2,1H3,(H3,17,18,19);1H.
What are the key properties of 1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-2-propylguanidine;hydroiodide?
1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-2-propylguanidine;hydroiodide has a molecular weight of 433.27 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]-2-propylguanidine;hydroiodide is sourced from PubChem (CID 110032017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).