2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

C21H26F3IN4O2 — CID 111030435

About 2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (PubChem CID 111030435) has the molecular formula C21H26F3IN4O2 and a molecular weight of 550.36 g/mol. Its IUPAC name is 2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
• PubChem CID: 111030435
• Molecular Formula: C21H26F3IN4O2
• Molecular Weight: 550.36 g/mol
• Exact Mass: 550.11
• IUPAC Name: 2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
• SMILES: COc1cccc(C(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)N2CCCC2)c1.I
• InChI: InChI=1S/C21H25F3N4O2.HI/c1-29-18-6-4-5-15(13-18)19(28-11-2-3-12-28)14-26-20(25)27-16-7-9-17(10-8-16)30-21(22,23)24;/h4-10,13,19H,2-3,11-12,14H2,1H3,(H3,25,26,27);1H
• InChIKey: LDZSNXVOSWIMAS-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 72.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.36
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?

The IUPAC name of 2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (CID 111030435) is 2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?

The canonical SMILES for 2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is COc1cccc(C(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)N2CCCC2)c1.I.

What is the InChIKey of 2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?

The InChIKey is LDZSNXVOSWIMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O2.HI/c1-29-18-6-4-5-15(13-18)19(28-11-2-3-12-28)14-26-20(25)27-16-7-9-17(10-8-16)30-21(22,23)24;/h4-10,13,19H,2-3,11-12,14H2,1H3,(H3,25,26,27);1H.

What are the key properties of 2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?

2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide has a molecular weight of 550.36 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 111030435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).