1-(6-methylheptan-2-yl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide

C17H34IN5O — CID 111080266

IUPAC1-(6-methylheptan-2-yl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
SMILESCC(C)CCCC(C)N/C(N)=N/CCCc1nc(C(C)C)no1.I
InChIInChI=1S/C17H33N5O.HI/c1-12(2)8-6-9-14(5)20-17(18)19-11-7-10-15-21-16(13(3)4)22-23-15;/h12-14H,6-11H2,1-5H3,(H3,18,19,20);1H
InChIKeyHAEBFNAABONKOF-UHFFFAOYSA-N
MW451.40 g/mol
LogP3.86
Rot. Bonds10

About 1-(6-methylheptan-2-yl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide

1-(6-methylheptan-2-yl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (PubChem CID 111080266) has the molecular formula C17H34IN5O and a molecular weight of 451.40 g/mol. Its IUPAC name is 1-(6-methylheptan-2-yl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(6-methylheptan-2-yl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
PubChem CID111080266
Molecular FormulaC17H34IN5O
Molecular Weight451.40 g/mol
Exact Mass451.18
IUPAC Name1-(6-methylheptan-2-yl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
SMILESCC(C)CCCC(C)N/C(N)=N/CCCc1nc(C(C)C)no1.I
InChIInChI=1S/C17H33N5O.HI/c1-12(2)8-6-9-14(5)20-17(18)19-11-7-10-15-21-16(13(3)4)22-23-15;/h12-14H,6-11H2,1-5H3,(H3,18,19,20);1H
InChIKeyHAEBFNAABONKOF-UHFFFAOYSA-N
XLogP3.86
TPSA89.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 53.86
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-(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-(3-methylbutyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111809441
1-(2-methoxyphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111080230
1,1,3,3-tetramethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111080287
1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111782351
1-(3-morpholin-4-ylpropyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111080276
1-(4-butan-2-ylphenyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111080237
2-[3-(4-hydroxyphenyl)propyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111816057
1-(6-methylheptan-2-yl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide
CID 111807391
1-(6-methylheptan-2-yl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
CID 111042599
1-ethyl-3-heptan-2-yl-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111782094

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylheptan-2-yl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(6-methylheptan-2-yl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (CID 111080266) is 1-(6-methylheptan-2-yl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(6-methylheptan-2-yl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(6-methylheptan-2-yl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is CC(C)CCCC(C)N/C(N)=N/CCCc1nc(C(C)C)no1.I.
What is the InChIKey of 1-(6-methylheptan-2-yl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The InChIKey is HAEBFNAABONKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O.HI/c1-12(2)8-6-9-14(5)20-17(18)19-11-7-10-15-21-16(13(3)4)22-23-15;/h12-14H,6-11H2,1-5H3,(H3,18,19,20);1H.
What are the key properties of 1-(6-methylheptan-2-yl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
1-(6-methylheptan-2-yl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide has a molecular weight of 451.40 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylheptan-2-yl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111080266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).