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

C21H24ClN5O3 — CID 111813812

IUPAC2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(2,5-diethoxyphenyl)guanidine
SMILESCCOc1ccc(OCC)c(N/C(N)=N/CCc2nc(-c3cccc(Cl)c3)no2)c1
InChIInChI=1S/C21H24ClN5O3/c1-3-28-16-8-9-18(29-4-2)17(13-16)25-21(23)24-11-10-19-26-20(27-30-19)14-6-5-7-15(22)12-14/h5-9,12-13H,3-4,10-11H2,1-2H3,(H3,23,24,25)
InChIKeyHAWCJEPDSCKVCR-UHFFFAOYSA-N
MW429.91 g/mol
LogP4.16
Rot. Bonds9

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

2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(2,5-diethoxyphenyl)guanidine (PubChem CID 111813812) has the molecular formula C21H24ClN5O3 and a molecular weight of 429.91 g/mol. Its IUPAC name is 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(2,5-diethoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(2,5-diethoxyphenyl)guanidine
PubChem CID111813812
Molecular FormulaC21H24ClN5O3
Molecular Weight429.91 g/mol
Exact Mass429.16
IUPAC Name2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(2,5-diethoxyphenyl)guanidine
SMILESCCOc1ccc(OCC)c(N/C(N)=N/CCc2nc(-c3cccc(Cl)c3)no2)c1
InChIInChI=1S/C21H24ClN5O3/c1-3-28-16-8-9-18(29-4-2)17(13-16)25-21(23)24-11-10-19-26-20(27-30-19)14-6-5-7-15(22)12-14/h5-9,12-13H,3-4,10-11H2,1-2H3,(H3,23,24,25)
InChIKeyHAWCJEPDSCKVCR-UHFFFAOYSA-N
XLogP4.16
TPSA107.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.91
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111813786
2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 111813785
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-(3-methoxyphenyl)guanidine;hydroiodide
CID 111813803
2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111813747
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-propylguanidine;hydroiodide
CID 111813793
2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111813757
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
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(3-methoxyphenyl)guanidine
CID 111815004
1-(2,5-diethoxyphenyl)-2-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]guanidine
CID 111097125

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(2,5-diethoxyphenyl)guanidine?
The IUPAC name of 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(2,5-diethoxyphenyl)guanidine (CID 111813812) is 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(2,5-diethoxyphenyl)guanidine.
What is the SMILES notation for 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(2,5-diethoxyphenyl)guanidine?
The canonical SMILES for 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(2,5-diethoxyphenyl)guanidine is CCOc1ccc(OCC)c(N/C(N)=N/CCc2nc(-c3cccc(Cl)c3)no2)c1.
What is the InChIKey of 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(2,5-diethoxyphenyl)guanidine?
The InChIKey is HAWCJEPDSCKVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O3/c1-3-28-16-8-9-18(29-4-2)17(13-16)25-21(23)24-11-10-19-26-20(27-30-19)14-6-5-7-15(22)12-14/h5-9,12-13H,3-4,10-11H2,1-2H3,(H3,23,24,25).
What are the key properties of 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(2,5-diethoxyphenyl)guanidine?
2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(2,5-diethoxyphenyl)guanidine has a molecular weight of 429.91 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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-(2,5-diethoxyphenyl)guanidine is sourced from PubChem (CID 111813812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).