1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide

C19H30ClF3IN5O — CID 111917424

About 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide

1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide (PubChem CID 111917424) has the molecular formula C19H30ClF3IN5O and a molecular weight of 563.83 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
• PubChem CID: 111917424
• Molecular Formula: C19H30ClF3IN5O
• Molecular Weight: 563.83 g/mol
• Exact Mass: 563.11
• IUPAC Name: 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCN(C)CC(F)(F)F)NC1CCN(c2cc(Cl)ccc2OC)C1.I
• InChI: InChI=1S/C19H29ClF3N5O.HI/c1-24-18(25-8-4-9-27(2)13-19(21,22)23)26-15-7-10-28(12-15)16-11-14(20)5-6-17(16)29-3;/h5-6,11,15H,4,7-10,12-13H2,1-3H3,(H2,24,25,26);1H
• InChIKey: GBTBPQRQWMFRDY-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.83
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?

The IUPAC name of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide (CID 111917424) is 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide is C/N=C(\NCCCN(C)CC(F)(F)F)NC1CCN(c2cc(Cl)ccc2OC)C1.I.

What is the InChIKey of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?

The InChIKey is GBTBPQRQWMFRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClF3N5O.HI/c1-24-18(25-8-4-9-27(2)13-19(21,22)23)26-15-7-10-28(12-15)16-11-14(20)5-6-17(16)29-3;/h5-6,11,15H,4,7-10,12-13H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?

1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide has a molecular weight of 563.83 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111917424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).