2-butyl-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydroiodide

C15H21ClIN5O — CID 111588350

IUPAC2-butyl-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydroiodide
SMILESCCCC/N=C(\N)NCCc1nc(-c2cccc(Cl)c2)no1.I
InChIInChI=1S/C15H20ClN5O.HI/c1-2-3-8-18-15(17)19-9-7-13-20-14(21-22-13)11-5-4-6-12(16)10-11;/h4-6,10H,2-3,7-9H2,1H3,(H3,17,18,19);1H
InChIKeyPGTRAGWBKFJSMP-UHFFFAOYSA-N
MW449.72 g/mol
LogP3.25
Rot. Bonds7

About 2-butyl-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydroiodide

2-butyl-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydroiodide (PubChem CID 111588350) has the molecular formula C15H21ClIN5O and a molecular weight of 449.72 g/mol. Its IUPAC name is 2-butyl-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-butyl-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydroiodide
PubChem CID111588350
Molecular FormulaC15H21ClIN5O
Molecular Weight449.72 g/mol
Exact Mass449.05
IUPAC Name2-butyl-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydroiodide
SMILESCCCC/N=C(\N)NCCc1nc(-c2cccc(Cl)c2)no1.I
InChIInChI=1S/C15H20ClN5O.HI/c1-2-3-8-18-15(17)19-9-7-13-20-14(21-22-13)11-5-4-6-12(16)10-11;/h4-6,10H,2-3,7-9H2,1H3,(H3,17,18,19);1H
InChIKeyPGTRAGWBKFJSMP-UHFFFAOYSA-N
XLogP3.25
TPSA89.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.72
LogP ≤ 53.25
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

1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-propylguanidine;hydroiodide
CID 111813793
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111588298
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-propylguanidine
CID 111588295
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111588015
1-tert-butyl-2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine
CID 111813808
2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111813767
2-amino-N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]pentanamide
CID 119326202
2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111813747
(2R)-2-amino-N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]propanamide
CID 119326200
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111809531
2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111813757
2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111813803

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 2-butyl-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydroiodide (CID 111588350) is 2-butyl-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-butyl-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-butyl-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydroiodide is CCCC/N=C(\N)NCCc1nc(-c2cccc(Cl)c2)no1.I.
What is the InChIKey of 2-butyl-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydroiodide?
The InChIKey is PGTRAGWBKFJSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5O.HI/c1-2-3-8-18-15(17)19-9-7-13-20-14(21-22-13)11-5-4-6-12(16)10-11;/h4-6,10H,2-3,7-9H2,1H3,(H3,17,18,19);1H.
What are the key properties of 2-butyl-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydroiodide?
2-butyl-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydroiodide has a molecular weight of 449.72 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111588350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).