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

C18H21IN6O — CID 111807375

IUPAC1-(3,4-dimethylphenyl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCc2noc(-c3ccccn3)n2)cc1C.I
InChIInChI=1S/C18H20N6O.HI/c1-12-6-7-14(11-13(12)2)22-18(19)21-10-8-16-23-17(25-24-16)15-5-3-4-9-20-15;/h3-7,9,11H,8,10H2,1-2H3,(H3,19,21,22);1H
InChIKeyGCVICWCFGGPQFL-UHFFFAOYSA-N
MW464.31 g/mol
LogP3.34
Rot. Bonds5

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

1-(3,4-dimethylphenyl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111807375) has the molecular formula C18H21IN6O and a molecular weight of 464.31 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide
PubChem CID111807375
Molecular FormulaC18H21IN6O
Molecular Weight464.31 g/mol
Exact Mass464.08
IUPAC Name1-(3,4-dimethylphenyl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCc2noc(-c3ccccn3)n2)cc1C.I
InChIInChI=1S/C18H20N6O.HI/c1-12-6-7-14(11-13(12)2)22-18(19)21-10-8-16-23-17(25-24-16)15-5-3-4-9-20-15;/h3-7,9,11H,8,10H2,1-2H3,(H3,19,21,22);1H
InChIKeyGCVICWCFGGPQFL-UHFFFAOYSA-N
XLogP3.34
TPSA102.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.31
LogP ≤ 53.34
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-(3,4-dimethylphenyl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide (CID 111807375) is 1-(3,4-dimethylphenyl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide is Cc1ccc(N/C(N)=N/CCc2noc(-c3ccccn3)n2)cc1C.I.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide?
The InChIKey is GCVICWCFGGPQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O.HI/c1-12-6-7-14(11-13(12)2)22-18(19)21-10-8-16-23-17(25-24-16)15-5-3-4-9-20-15;/h3-7,9,11H,8,10H2,1-2H3,(H3,19,21,22);1H.
What are the key properties of 1-(3,4-dimethylphenyl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide?
1-(3,4-dimethylphenyl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 464.31 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111807375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).