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

C19H21ClIN5O3 — CID 111813767

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

2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide (PubChem CID 111813767) has the molecular formula C19H21ClIN5O3 and a molecular weight of 529.77 g/mol. Its IUPAC name is 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
• PubChem CID: 111813767
• Molecular Formula: C19H21ClIN5O3
• Molecular Weight: 529.77 g/mol
• Exact Mass: 529.04
• IUPAC Name: 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
• SMILES: COc1ccc(N/C(N)=N/CCc2nc(-c3cccc(Cl)c3)no2)cc1OC.I
• InChI: InChI=1S/C19H20ClN5O3.HI/c1-26-15-7-6-14(11-16(15)27-2)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);1H
• InChIKey: HGEIEBZSSSGUNS-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 107.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.77
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?

The IUPAC name of 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide (CID 111813767) is 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?

The canonical SMILES for 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide is COc1ccc(N/C(N)=N/CCc2nc(-c3cccc(Cl)c3)no2)cc1OC.I.

What is the InChIKey of 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?

The InChIKey is HGEIEBZSSSGUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O3.HI/c1-26-15-7-6-14(11-16(15)27-2)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);1H.

What are the key properties of 2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide?

2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide has a molecular weight of 529.77 g/mol, XLogP of 3.99, 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-(3,4-dimethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111813767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).