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

C19H20ClN5O3 — CID 111813786

IUPAC2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(2,5-dimethoxyphenyl)guanidine
SMILESCOc1ccc(OC)c(N/C(N)=N/CCc2nc(-c3cccc(Cl)c3)no2)c1
InChIInChI=1S/C19H20ClN5O3/c1-26-14-6-7-16(27-2)15(11-14)23-19(21)22-9-8-17-24-18(25-28-17)12-4-3-5-13(20)10-12/h3-7,10-11H,8-9H2,1-2H3,(H3,21,22,23)
InChIKeyVBOLUOGVKXGPNP-UHFFFAOYSA-N
MW401.85 g/mol
LogP3.38
Rot. Bonds7

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

2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(2,5-dimethoxyphenyl)guanidine (PubChem CID 111813786) has the molecular formula C19H20ClN5O3 and a molecular weight of 401.85 g/mol. Its IUPAC name is 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(2,5-dimethoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(2,5-dimethoxyphenyl)guanidine
PubChem CID111813786
Molecular FormulaC19H20ClN5O3
Molecular Weight401.85 g/mol
Exact Mass401.13
IUPAC Name2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(2,5-dimethoxyphenyl)guanidine
SMILESCOc1ccc(OC)c(N/C(N)=N/CCc2nc(-c3cccc(Cl)c3)no2)c1
InChIInChI=1S/C19H20ClN5O3/c1-26-14-6-7-16(27-2)15(11-14)23-19(21)22-9-8-17-24-18(25-28-17)12-4-3-5-13(20)10-12/h3-7,10-11H,8-9H2,1-2H3,(H3,21,22,23)
InChIKeyVBOLUOGVKXGPNP-UHFFFAOYSA-N
XLogP3.38
TPSA107.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.38
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;hydroiodide
CID 111813785
2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(2,5-diethoxyphenyl)guanidine
CID 111813812
2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111813767
2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111813803
1-tert-butyl-2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine
CID 111813808
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-(3-methylphenyl)guanidine;hydroiodide
CID 111813747
2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111813757
N-(5-chloro-2-methoxyphenyl)-3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100760642
2-[2-(3-chlorophenoxy)ethyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111071449
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2,5-dimethoxyphenyl)piperidine-3-carboxamide
CID 43934100
N-(2,5-dimethoxyphenyl)-3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100758426

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(2,5-dimethoxyphenyl)guanidine?
The IUPAC name of 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(2,5-dimethoxyphenyl)guanidine (CID 111813786) is 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(2,5-dimethoxyphenyl)guanidine.
What is the SMILES notation for 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(2,5-dimethoxyphenyl)guanidine?
The canonical SMILES for 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(2,5-dimethoxyphenyl)guanidine is COc1ccc(OC)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-dimethoxyphenyl)guanidine?
The InChIKey is VBOLUOGVKXGPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O3/c1-26-14-6-7-16(27-2)15(11-14)23-19(21)22-9-8-17-24-18(25-28-17)12-4-3-5-13(20)10-12/h3-7,10-11H,8-9H2,1-2H3,(H3,21,22,23).
What are the key properties of 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(2,5-dimethoxyphenyl)guanidine?
2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(2,5-dimethoxyphenyl)guanidine has a molecular weight of 401.85 g/mol, XLogP of 3.38, 7 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-dimethoxyphenyl)guanidine is sourced from PubChem (CID 111813786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).