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

C14H28IN5O — CID 111091189

IUPAC1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-octylguanidine;hydroiodide
SMILESCCCCCCCC/N=C(\N)NCCc1nc(C)no1.I
InChIInChI=1S/C14H27N5O.HI/c1-3-4-5-6-7-8-10-16-14(15)17-11-9-13-18-12(2)19-20-13;/h3-11H2,1-2H3,(H3,15,16,17);1H
InChIKeyGPFOHWRAJSRVOL-UHFFFAOYSA-N
MW409.32 g/mol
LogP2.80
Rot. Bonds10

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

1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-octylguanidine;hydroiodide (PubChem CID 111091189) has the molecular formula C14H28IN5O and a molecular weight of 409.32 g/mol. Its IUPAC name is 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-octylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-octylguanidine;hydroiodide
PubChem CID111091189
Molecular FormulaC14H28IN5O
Molecular Weight409.32 g/mol
Exact Mass409.13
IUPAC Name1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-octylguanidine;hydroiodide
SMILESCCCCCCCC/N=C(\N)NCCc1nc(C)no1.I
InChIInChI=1S/C14H27N5O.HI/c1-3-4-5-6-7-8-10-16-14(15)17-11-9-13-18-12(2)19-20-13;/h3-11H2,1-2H3,(H3,15,16,17);1H
InChIKeyGPFOHWRAJSRVOL-UHFFFAOYSA-N
XLogP2.80
TPSA89.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 52.80
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-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111091248
1-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentylguanidine;hydroiodide
CID 111130319
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 111091206
1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-octylguanidine;hydroiodide
CID 111041287
1-[2-(4-methoxyphenyl)ethyl]-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 110930250
2-butyl-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydroiodide
CID 111588350
1-butyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]guanidine;hydroiodide
CID 111036153
2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111946284
2-(3-methylbutyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111809441
1-ethyl-3-hexyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111160924
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-propylguanidine
CID 111226917
2-hexyl-1-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109394584

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-octylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-octylguanidine;hydroiodide (CID 111091189) is 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-octylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-octylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-octylguanidine;hydroiodide is CCCCCCCC/N=C(\N)NCCc1nc(C)no1.I.
What is the InChIKey of 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-octylguanidine;hydroiodide?
The InChIKey is GPFOHWRAJSRVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5O.HI/c1-3-4-5-6-7-8-10-16-14(15)17-11-9-13-18-12(2)19-20-13;/h3-11H2,1-2H3,(H3,15,16,17);1H.
What are the key properties of 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-octylguanidine;hydroiodide?
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-octylguanidine;hydroiodide has a molecular weight of 409.32 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-octylguanidine;hydroiodide is sourced from PubChem (CID 111091189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).