1-(3-chloro-4-methoxyphenyl)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]guanidine;hydroiodide

C17H16Cl2IN5O2 — CID 111814907

About 1-(3-chloro-4-methoxyphenyl)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]guanidine;hydroiodide

1-(3-chloro-4-methoxyphenyl)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]guanidine;hydroiodide (PubChem CID 111814907) has the molecular formula C17H16Cl2IN5O2 and a molecular weight of 520.16 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-chloro-4-methoxyphenyl)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111814907
• Molecular Formula: C17H16Cl2IN5O2
• Molecular Weight: 520.16 g/mol
• Exact Mass: 518.97
• IUPAC Name: 1-(3-chloro-4-methoxyphenyl)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]guanidine;hydroiodide
• SMILES: COc1ccc(N/C(N)=N/Cc2nc(-c3ccc(Cl)cc3)no2)cc1Cl.I
• InChI: InChI=1S/C17H15Cl2N5O2.HI/c1-25-14-7-6-12(8-13(14)19)22-17(20)21-9-15-23-16(24-26-15)10-2-4-11(18)5-3-10;/h2-8H,9H2,1H3,(H3,20,21,22);1H
• InChIKey: UBDAIXQDFYGBRE-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 98.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.16
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 1-(3-chloro-4-methoxyphenyl)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]guanidine;hydroiodide (CID 111814907) is 1-(3-chloro-4-methoxyphenyl)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]guanidine;hydroiodide is COc1ccc(N/C(N)=N/Cc2nc(-c3ccc(Cl)cc3)no2)cc1Cl.I.

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

The InChIKey is UBDAIXQDFYGBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N5O2.HI/c1-25-14-7-6-12(8-13(14)19)22-17(20)21-9-15-23-16(24-26-15)10-2-4-11(18)5-3-10;/h2-8H,9H2,1H3,(H3,20,21,22);1H.

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

1-(3-chloro-4-methoxyphenyl)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]guanidine;hydroiodide has a molecular weight of 520.16 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-4-methoxyphenyl)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111814907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).