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

C17H24ClIN6O2 — CID 111612518

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

1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (PubChem CID 111612518) has the molecular formula C17H24ClIN6O2 and a molecular weight of 506.78 g/mol. Its IUPAC name is 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
• PubChem CID: 111612518
• Molecular Formula: C17H24ClIN6O2
• Molecular Weight: 506.78 g/mol
• Exact Mass: 506.07
• IUPAC Name: 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
• SMILES: C/N=C(\NCCN1CCOCC1)NCc1nc(-c2cccc(Cl)c2)no1.I
• InChI: InChI=1S/C17H23ClN6O2.HI/c1-19-17(20-5-6-24-7-9-25-10-8-24)21-12-15-22-16(23-26-15)13-3-2-4-14(18)11-13;/h2-4,11H,5-10,12H2,1H3,(H2,19,20,21);1H
• InChIKey: WKOTWJRRCAWHPF-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 87.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.78
LogP ≤ 5	2.01
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 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (CID 111612518) is 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is C/N=C(\NCCN1CCOCC1)NCc1nc(-c2cccc(Cl)c2)no1.I.

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

The InChIKey is WKOTWJRRCAWHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN6O2.HI/c1-19-17(20-5-6-24-7-9-25-10-8-24)21-12-15-22-16(23-26-15)13-3-2-4-14(18)11-13;/h2-4,11H,5-10,12H2,1H3,(H2,19,20,21);1H.

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

1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide has a molecular weight of 506.78 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111612518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).