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

C22H28IN5O2 — CID 111251330

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

1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111251330) has the molecular formula C22H28IN5O2 and a molecular weight of 521.40 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111251330
• Molecular Formula: C22H28IN5O2
• Molecular Weight: 521.40 g/mol
• Exact Mass: 521.13
• IUPAC Name: 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCCc1noc(-c2cccc(CN/C(=N/C)NCc3cccc(OC)c3)c2)n1.I
• InChI: InChI=1S/C22H27N5O2.HI/c1-4-7-20-26-21(29-27-20)18-10-5-8-16(12-18)14-24-22(23-2)25-15-17-9-6-11-19(13-17)28-3;/h5-6,8-13H,4,7,14-15H2,1-3H3,(H2,23,24,25);1H
• InChIKey: HOCVIKRHFOYOFH-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 84.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.40
LogP ≤ 5	4.18
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-methoxyphenyl)methyl]-2-methyl-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide (CID 111251330) is 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide is CCCc1noc(-c2cccc(CN/C(=N/C)NCc3cccc(OC)c3)c2)n1.I.

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

The InChIKey is HOCVIKRHFOYOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2.HI/c1-4-7-20-26-21(29-27-20)18-10-5-8-16(12-18)14-24-22(23-2)25-15-17-9-6-11-19(13-17)28-3;/h5-6,8-13H,4,7,14-15H2,1-3H3,(H2,23,24,25);1H.

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

1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 521.40 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[3-(3-propyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111251330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).