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

C13H26IN5O — CID 111809441

IUPAC2-(3-methylbutyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
SMILESCC(C)CC/N=C(\N)NCCc1nc(C(C)C)no1.I
InChIInChI=1S/C13H25N5O.HI/c1-9(2)5-7-15-13(14)16-8-6-11-17-12(10(3)4)18-19-11;/h9-10H,5-8H2,1-4H3,(H3,14,15,16);1H
InChIKeyUEAGTLFYPQEJEI-UHFFFAOYSA-N
MW395.29 g/mol
LogP2.30
Rot. Bonds7

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

2-(3-methylbutyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide (PubChem CID 111809441) has the molecular formula C13H26IN5O and a molecular weight of 395.29 g/mol. Its IUPAC name is 2-(3-methylbutyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-methylbutyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
PubChem CID111809441
Molecular FormulaC13H26IN5O
Molecular Weight395.29 g/mol
Exact Mass395.12
IUPAC Name2-(3-methylbutyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
SMILESCC(C)CC/N=C(\N)NCCc1nc(C(C)C)no1.I
InChIInChI=1S/C13H25N5O.HI/c1-9(2)5-7-15-13(14)16-8-6-11-17-12(10(3)4)18-19-11;/h9-10H,5-8H2,1-4H3,(H3,14,15,16);1H
InChIKeyUEAGTLFYPQEJEI-UHFFFAOYSA-N
XLogP2.30
TPSA89.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 52.30
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-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111809531
1-(6-methylheptan-2-yl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111080266
1-(6-methylheptan-2-yl)-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111809424
1-propan-2-yl-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111809405
2-(oxolan-2-ylmethyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111111936
1-(3-morpholin-4-ylpropyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111080276
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(3-methylbutyl)guanidine
CID 111806684
2-methyl-1-(7-methyloctyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554473
1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111782351
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-octylguanidine;hydroiodide
CID 111091189
1-ethyl-2-pentyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554318
2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethanamine
CID 25220842

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-(3-methylbutyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide (CID 111809441) is 2-(3-methylbutyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(3-methylbutyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(3-methylbutyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide is CC(C)CC/N=C(\N)NCCc1nc(C(C)C)no1.I.
What is the InChIKey of 2-(3-methylbutyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
The InChIKey is UEAGTLFYPQEJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5O.HI/c1-9(2)5-7-15-13(14)16-8-6-11-17-12(10(3)4)18-19-11;/h9-10H,5-8H2,1-4H3,(H3,14,15,16);1H.
What are the key properties of 2-(3-methylbutyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
2-(3-methylbutyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide has a molecular weight of 395.29 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111809441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).