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

C18H19ClIN5O — CID 111813747

IUPAC2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/CCc2nc(-c3cccc(Cl)c3)no2)c1.I
InChIInChI=1S/C18H18ClN5O.HI/c1-12-4-2-7-15(10-12)22-18(20)21-9-8-16-23-17(24-25-16)13-5-3-6-14(19)11-13;/h2-7,10-11H,8-9H2,1H3,(H3,20,21,22);1H
InChIKeyVHTVLYYCQANKCK-UHFFFAOYSA-N
MW483.74 g/mol
LogP4.29
Rot. Bonds5

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

2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide (PubChem CID 111813747) has the molecular formula C18H19ClIN5O and a molecular weight of 483.74 g/mol. Its IUPAC name is 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
PubChem CID111813747
Molecular FormulaC18H19ClIN5O
Molecular Weight483.74 g/mol
Exact Mass483.03
IUPAC Name2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/CCc2nc(-c3cccc(Cl)c3)no2)c1.I
InChIInChI=1S/C18H18ClN5O.HI/c1-12-4-2-7-15(10-12)22-18(20)21-9-8-16-23-17(24-25-16)13-5-3-6-14(19)11-13;/h2-7,10-11H,8-9H2,1H3,(H3,20,21,22);1H
InChIKeyVHTVLYYCQANKCK-UHFFFAOYSA-N
XLogP4.29
TPSA89.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.74
LogP ≤ 54.29
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

2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111813803
2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111813767
1-tert-butyl-2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine
CID 111813808
2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 111813785
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-propylguanidine;hydroiodide
CID 111813793
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111815004
2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111813757
2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111809498
2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111813786
1-(3-chlorophenyl)-3-[2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]urea
CID 110323762
2-butyl-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine;hydroiodide
CID 111588350
2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111813791

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide (CID 111813747) is 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide is Cc1cccc(N/C(N)=N/CCc2nc(-c3cccc(Cl)c3)no2)c1.I.
What is the InChIKey of 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The InChIKey is VHTVLYYCQANKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O.HI/c1-12-4-2-7-15(10-12)22-18(20)21-9-8-16-23-17(24-25-16)13-5-3-6-14(19)11-13;/h2-7,10-11H,8-9H2,1H3,(H3,20,21,22);1H.
What are the key properties of 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide?
2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide has a molecular weight of 483.74 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111813747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).