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

C11H12ClN5O — CID 111111928

IUPAC2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine
SMILESNC(N)=NCCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C11H12ClN5O/c12-8-3-1-7(2-4-8)10-16-9(18-17-10)5-6-15-11(13)14/h1-4H,5-6H2,(H4,13,14,15)
InChIKeyCGYONISYYOOAIP-UHFFFAOYSA-N
MW265.70 g/mol
LogP1.21
Rot. Bonds4

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

2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine (PubChem CID 111111928) has the molecular formula C11H12ClN5O and a molecular weight of 265.70 g/mol. Its IUPAC name is 2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine
PubChem CID111111928
Molecular FormulaC11H12ClN5O
Molecular Weight265.70 g/mol
Exact Mass265.07
IUPAC Name2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine
SMILESNC(N)=NCCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C11H12ClN5O/c12-8-3-1-7(2-4-8)10-16-9(18-17-10)5-6-15-11(13)14/h1-4H,5-6H2,(H4,13,14,15)
InChIKeyCGYONISYYOOAIP-UHFFFAOYSA-N
XLogP1.21
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 51.21
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'}

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Related Compounds

1-tert-butyl-2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine
CID 111809572
2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111809498
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl N'-aminocarbamimidothioate
CID 77060292
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 79191177
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111809531
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(2-methylpropyl)guanidine
CID 111809518
3-(4-chlorophenyl)-5-(2-phenylethyl)-1,2,4-oxadiazole
CID 874863
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106523544
5-(bromomethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 59402660
sodium 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 162665177
3-(4-chlorophenyl)-5-pentadecyl-1,2,4-oxadiazole
CID 24848734
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(cyclobutylmethyl)guanidine
CID 111809570

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine?
The IUPAC name of 2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine (CID 111111928) is 2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine.
What is the SMILES notation for 2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine?
The canonical SMILES for 2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine is NC(N)=NCCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine?
The InChIKey is CGYONISYYOOAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5O/c12-8-3-1-7(2-4-8)10-16-9(18-17-10)5-6-15-11(13)14/h1-4H,5-6H2,(H4,13,14,15).
What are the key properties of 2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine?
2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine has a molecular weight of 265.70 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine is sourced from PubChem (CID 111111928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).