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

C18H29IN6O — CID 111807391

IUPAC1-(6-methylheptan-2-yl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide
SMILESCC(C)CCCC(C)N/C(N)=N/CCc1noc(-c2ccccn2)n1.I
InChIInChI=1S/C18H28N6O.HI/c1-13(2)7-6-8-14(3)22-18(19)21-12-10-16-23-17(25-24-16)15-9-4-5-11-20-15;/h4-5,9,11,13-14H,6-8,10,12H2,1-3H3,(H3,19,21,22);1H
InChIKeyRHHGFMDYHDPVGW-UHFFFAOYSA-N
MW472.38 g/mol
LogP3.41
Rot. Bonds9

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

1-(6-methylheptan-2-yl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111807391) has the molecular formula C18H29IN6O and a molecular weight of 472.38 g/mol. Its IUPAC name is 1-(6-methylheptan-2-yl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(6-methylheptan-2-yl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide
PubChem CID111807391
Molecular FormulaC18H29IN6O
Molecular Weight472.38 g/mol
Exact Mass472.14
IUPAC Name1-(6-methylheptan-2-yl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide
SMILESCC(C)CCCC(C)N/C(N)=N/CCc1noc(-c2ccccn2)n1.I
InChIInChI=1S/C18H28N6O.HI/c1-13(2)7-6-8-14(3)22-18(19)21-12-10-16-23-17(25-24-16)15-9-4-5-11-20-15;/h4-5,9,11,13-14H,6-8,10,12H2,1-3H3,(H3,19,21,22);1H
InChIKeyRHHGFMDYHDPVGW-UHFFFAOYSA-N
XLogP3.41
TPSA102.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-(6-methylheptan-2-yl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(6-methylheptan-2-yl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide (CID 111807391) is 1-(6-methylheptan-2-yl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(6-methylheptan-2-yl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(6-methylheptan-2-yl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide is CC(C)CCCC(C)N/C(N)=N/CCc1noc(-c2ccccn2)n1.I.
What is the InChIKey of 1-(6-methylheptan-2-yl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide?
The InChIKey is RHHGFMDYHDPVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O.HI/c1-13(2)7-6-8-14(3)22-18(19)21-12-10-16-23-17(25-24-16)15-9-4-5-11-20-15;/h4-5,9,11,13-14H,6-8,10,12H2,1-3H3,(H3,19,21,22);1H.
What are the key properties of 1-(6-methylheptan-2-yl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide?
1-(6-methylheptan-2-yl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 472.38 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylheptan-2-yl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111807391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).