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

C19H20ClN5O — CID 111809498

IUPAC2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3,4-dimethylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/CCc2nc(-c3ccc(Cl)cc3)no2)cc1C
InChIInChI=1S/C19H20ClN5O/c1-12-3-8-16(11-13(12)2)23-19(21)22-10-9-17-24-18(25-26-17)14-4-6-15(20)7-5-14/h3-8,11H,9-10H2,1-2H3,(H3,21,22,23)
InChIKeyRESDDYROXSJNNK-UHFFFAOYSA-N
MW369.86 g/mol
LogP3.98
Rot. Bonds5

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

2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3,4-dimethylphenyl)guanidine (PubChem CID 111809498) has the molecular formula C19H20ClN5O and a molecular weight of 369.86 g/mol. Its IUPAC name is 2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3,4-dimethylphenyl)guanidine.

Molecular Properties

Compound Name2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3,4-dimethylphenyl)guanidine
PubChem CID111809498
Molecular FormulaC19H20ClN5O
Molecular Weight369.86 g/mol
Exact Mass369.14
IUPAC Name2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3,4-dimethylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/CCc2nc(-c3ccc(Cl)cc3)no2)cc1C
InChIInChI=1S/C19H20ClN5O/c1-12-3-8-16(11-13(12)2)23-19(21)22-10-9-17-24-18(25-26-17)14-4-6-15(20)7-5-14/h3-8,11H,9-10H2,1-2H3,(H3,21,22,23)
InChIKeyRESDDYROXSJNNK-UHFFFAOYSA-N
XLogP3.98
TPSA89.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.86
LogP ≤ 53.98
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-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111813767
2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine
CID 111111928
2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111813747
1-(3-chloro-4-methoxyphenyl)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]guanidine;hydroiodide
CID 111814907
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111814923
2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111813803
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111809531
1-(3,4-dimethylphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111076132
1-tert-butyl-2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine
CID 111813808
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(2-methylpropyl)guanidine
CID 111809518
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methyl-3-nitrophenyl)propanamide
CID 36662990

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3,4-dimethylphenyl)guanidine?
The IUPAC name of 2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3,4-dimethylphenyl)guanidine (CID 111809498) is 2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3,4-dimethylphenyl)guanidine.
What is the SMILES notation for 2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3,4-dimethylphenyl)guanidine?
The canonical SMILES for 2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3,4-dimethylphenyl)guanidine is Cc1ccc(N/C(N)=N/CCc2nc(-c3ccc(Cl)cc3)no2)cc1C.
What is the InChIKey of 2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3,4-dimethylphenyl)guanidine?
The InChIKey is RESDDYROXSJNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O/c1-12-3-8-16(11-13(12)2)23-19(21)22-10-9-17-24-18(25-26-17)14-4-6-15(20)7-5-14/h3-8,11H,9-10H2,1-2H3,(H3,21,22,23).
What are the key properties of 2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3,4-dimethylphenyl)guanidine?
2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3,4-dimethylphenyl)guanidine has a molecular weight of 369.86 g/mol, XLogP of 3.98, 5 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]-1-(3,4-dimethylphenyl)guanidine is sourced from PubChem (CID 111809498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).