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

C18H36IN5O — CID 111127864

IUPAC1-(2-ethylhexyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
SMILESCCCCC(CC)CN/C(=N\C)NCCCc1nc(C(C)C)no1.I
InChIInChI=1S/C18H35N5O.HI/c1-6-8-10-15(7-2)13-21-18(19-5)20-12-9-11-16-22-17(14(3)4)23-24-16;/h14-15H,6-13H2,1-5H3,(H2,19,20,21);1H
InChIKeyWYIOEOHGOWDNFN-UHFFFAOYSA-N
MW465.42 g/mol
LogP4.12
Rot. Bonds11

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

1-(2-ethylhexyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (PubChem CID 111127864) has the molecular formula C18H36IN5O and a molecular weight of 465.42 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-ethylhexyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
PubChem CID111127864
Molecular FormulaC18H36IN5O
Molecular Weight465.42 g/mol
Exact Mass465.20
IUPAC Name1-(2-ethylhexyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
SMILESCCCCC(CC)CN/C(=N\C)NCCCc1nc(C(C)C)no1.I
InChIInChI=1S/C18H35N5O.HI/c1-6-8-10-15(7-2)13-21-18(19-5)20-12-9-11-16-22-17(14(3)4)23-24-16;/h14-15H,6-13H2,1-5H3,(H2,19,20,21);1H
InChIKeyWYIOEOHGOWDNFN-UHFFFAOYSA-N
XLogP4.12
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.42
LogP ≤ 54.12
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-ethylbutyl)-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111891780
1-(4-ethoxybutyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111945994
1-(3-ethoxypropyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111221835
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111710673
2-methyl-1-(3-phenylpropyl)-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111198454
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111533352
2-methyl-1-(7-methyloctyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554473
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111673799
2-methyl-1-[2-(3-methylphenyl)propyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111659648
2-methyl-1-(4-phenylbutan-2-yl)-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111172186
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111230954
1-[(4-chlorophenyl)methyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111131513

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-ethylhexyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (CID 111127864) is 1-(2-ethylhexyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-ethylhexyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-ethylhexyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is CCCCC(CC)CN/C(=N\C)NCCCc1nc(C(C)C)no1.I.
What is the InChIKey of 1-(2-ethylhexyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The InChIKey is WYIOEOHGOWDNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O.HI/c1-6-8-10-15(7-2)13-21-18(19-5)20-12-9-11-16-22-17(14(3)4)23-24-16;/h14-15H,6-13H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 1-(2-ethylhexyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
1-(2-ethylhexyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide has a molecular weight of 465.42 g/mol, XLogP of 4.12, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexyl)-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111127864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).