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

C₂₂H₃₅IN₆O — CID 111262112

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

1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111262112) has the molecular formula C₂₂H₃₅IN₆O and a molecular weight of 526.47 g/mol. Its IUPAC name is 1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111262112
• Molecular Formula: C₂₂H₃₅IN₆O
• Molecular Weight: 526.47 g/mol
• Exact Mass: 526.19
• IUPAC Name: 1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1CCCN1CC)NCCc1ccc(-c2nc(CC)no2)cc1.I
• InChI: InChI=1S/C22H34N6O.HI/c1-4-20-26-21(29-27-20)18-11-9-17(10-12-18)13-14-24-22(23-5-2)25-16-19-8-7-15-28(19)6-3;/h9-12,19H,4-8,13-16H2,1-3H3,(H2,23,24,25);1H
• InChIKey: CMGNPSVVNIYSEO-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 78.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.47
LogP ≤ 5	3.50
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-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (CID 111262112) is 1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCCN1CC)NCCc1ccc(-c2nc(CC)no2)cc1.I.

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

The InChIKey is CMGNPSVVNIYSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O.HI/c1-4-20-26-21(29-27-20)18-11-9-17(10-12-18)13-14-24-22(23-5-2)25-16-19-8-7-15-28(19)6-3;/h9-12,19H,4-8,13-16H2,1-3H3,(H2,23,24,25);1H.

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

1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 526.47 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111262112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111262112 — identifiers, structure, computed properties (public domain)

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