2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

C21H33F3IN5 — CID 111915558

About 2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111915558) has the molecular formula C21H33F3IN5 and a molecular weight of 539.43 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• PubChem CID: 111915558
• Molecular Formula: C21H33F3IN5
• Molecular Weight: 539.43 g/mol
• Exact Mass: 539.17
• IUPAC Name: 2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• SMILES: C/N=C(\NCC(c1ccc(C)cc1)N1CCCC1)NC1CCN(CC(F)(F)F)C1.I
• InChI: InChI=1S/C21H32F3N5.HI/c1-16-5-7-17(8-6-16)19(29-10-3-4-11-29)13-26-20(25-2)27-18-9-12-28(14-18)15-21(22,23)24;/h5-8,18-19H,3-4,9-15H2,1-2H3,(H2,25,26,27);1H
• InChIKey: QORIZKSCNHBXJF-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 42.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.43
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111915558) is 2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is C/N=C(\NCC(c1ccc(C)cc1)N1CCCC1)NC1CCN(CC(F)(F)F)C1.I.

What is the InChIKey of 2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The InChIKey is QORIZKSCNHBXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3N5.HI/c1-16-5-7-17(8-6-16)19(29-10-3-4-11-29)13-26-20(25-2)27-18-9-12-28(14-18)15-21(22,23)24;/h5-8,18-19H,3-4,9-15H2,1-2H3,(H2,25,26,27);1H.

What are the key properties of 2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 539.43 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111915558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).