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

C17H17ClIN5O2 — CID 111814923

IUPAC2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2nc(-c3ccc(Cl)cc3)no2)cc1.I
InChIInChI=1S/C17H16ClN5O2.HI/c1-24-14-8-6-13(7-9-14)21-17(19)20-10-15-22-16(23-25-15)11-2-4-12(18)5-3-11;/h2-9H,10H2,1H3,(H3,19,20,21);1H
InChIKeyVSIRUOTXKITDKV-UHFFFAOYSA-N
MW485.71 g/mol
LogP3.94
Rot. Bonds5

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

2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111814923) has the molecular formula C17H17ClIN5O2 and a molecular weight of 485.71 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
PubChem CID111814923
Molecular FormulaC17H17ClIN5O2
Molecular Weight485.71 g/mol
Exact Mass485.01
IUPAC Name2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(N/C(N)=N/Cc2nc(-c3ccc(Cl)cc3)no2)cc1.I
InChIInChI=1S/C17H16ClN5O2.HI/c1-24-14-8-6-13(7-9-14)21-17(19)20-10-15-22-16(23-25-15)11-2-4-12(18)5-3-11;/h2-9H,10H2,1H3,(H3,19,20,21);1H
InChIKeyVSIRUOTXKITDKV-UHFFFAOYSA-N
XLogP3.94
TPSA98.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.71
LogP ≤ 53.94
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

1-(3-chloro-4-methoxyphenyl)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]guanidine;hydroiodide
CID 111814907
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111815004
N-(4-chlorophenyl)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 3422358
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111814891
1-(4-chlorophenyl)-3-[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]urea
CID 110324234
2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111809498
1-[4-(5-ethyl-1,2,4-oxadiazol-3-yl)phenyl]-3-(4-methoxyphenyl)urea
CID 50778323
5-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 888655
1-(3-methoxyphenyl)-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]guanidine;hydroiodide
CID 111036145
2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111813803
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 119120488
2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111813767

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (CID 111814923) is 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/Cc2nc(-c3ccc(Cl)cc3)no2)cc1.I.
What is the InChIKey of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is VSIRUOTXKITDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O2.HI/c1-24-14-8-6-13(7-9-14)21-17(19)20-10-15-22-16(23-25-15)11-2-4-12(18)5-3-11;/h2-9H,10H2,1H3,(H3,19,20,21);1H.
What are the key properties of 2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 485.71 g/mol, XLogP of 3.94, 5 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-(4-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111814923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).