2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C17H18ClIN6O — CID 111612222

IUPAC2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1nc(-c2ccc(Cl)cc2)no1)NCCc1ccccn1
InChIInChI=1S/C17H17ClN6O.HI/c18-13-6-4-12(5-7-13)16-23-15(25-24-16)11-22-17(19)21-10-8-14-3-1-2-9-20-14;/h1-7,9H,8,10-11H2,(H3,19,21,22);1H
InChIKeyVBKLIJSFJHODOF-UHFFFAOYSA-N
MW484.73 g/mol
LogP3.05
Rot. Bonds6

About 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide

2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111612222) has the molecular formula C17H18ClIN6O and a molecular weight of 484.73 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
PubChem CID111612222
Molecular FormulaC17H18ClIN6O
Molecular Weight484.73 g/mol
Exact Mass484.03
IUPAC Name2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1nc(-c2ccc(Cl)cc2)no1)NCCc1ccccn1
InChIInChI=1S/C17H17ClN6O.HI/c18-13-6-4-12(5-7-13)16-23-15(25-24-16)11-22-17(19)21-10-8-14-3-1-2-9-20-14;/h1-7,9H,8,10-11H2,(H3,19,21,22);1H
InChIKeyVBKLIJSFJHODOF-UHFFFAOYSA-N
XLogP3.05
TPSA102.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.73
LogP ≤ 53.05
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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Related Compounds

2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111814891
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(2-methylpropyl)guanidine
CID 111809518
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111809531
2-[(2-methylphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111031430
2-[2-(4-chlorophenyl)-2-methylpropyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111073574
2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111038291
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(cyclobutylmethyl)guanidine
CID 111809570
2-[(3-methyl-2-pyridinyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111802397
2-[(2,5-dimethylfuran-3-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111580606
2-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111757816
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111814923
2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111690437

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111612222) is 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide is I.N/C(=N\Cc1nc(-c2ccc(Cl)cc2)no1)NCCc1ccccn1.
What is the InChIKey of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The InChIKey is VBKLIJSFJHODOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O.HI/c18-13-6-4-12(5-7-13)16-23-15(25-24-16)11-22-17(19)21-10-8-14-3-1-2-9-20-14;/h1-7,9H,8,10-11H2,(H3,19,21,22);1H.
What are the key properties of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 484.73 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111612222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).