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

C18H26ClIN6O — CID 111612640

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

1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111612640) has the molecular formula C18H26ClIN6O and a molecular weight of 504.80 g/mol. Its IUPAC name is 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
• PubChem CID: 111612640
• Molecular Formula: C18H26ClIN6O
• Molecular Weight: 504.80 g/mol
• Exact Mass: 504.09
• IUPAC Name: 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
• SMILES: C/N=C(\NCCN1CCCCC1)NCc1nc(-c2cccc(Cl)c2)no1.I
• InChI: InChI=1S/C18H25ClN6O.HI/c1-20-18(21-8-11-25-9-3-2-4-10-25)22-13-16-23-17(24-26-16)14-6-5-7-15(19)12-14;/h5-7,12H,2-4,8-11,13H2,1H3,(H2,20,21,22);1H
• InChIKey: FINJWIDZFVPOPF-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 78.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.80
LogP ≤ 5	3.16
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-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (CID 111612640) is 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is C/N=C(\NCCN1CCCCC1)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-piperidin-1-ylethyl)guanidine;hydroiodide?

The InChIKey is FINJWIDZFVPOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN6O.HI/c1-20-18(21-8-11-25-9-3-2-4-10-25)22-13-16-23-17(24-26-16)14-6-5-7-15(19)12-14;/h5-7,12H,2-4,8-11,13H2,1H3,(H2,20,21,22);1H.

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

1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 504.80 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-piperidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111612640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).