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

C19H31F3IN5OS — CID 111284028

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

2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111284028) has the molecular formula C19H31F3IN5OS and a molecular weight of 561.46 g/mol. Its IUPAC name is 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111284028
• Molecular Formula: C19H31F3IN5OS
• Molecular Weight: 561.46 g/mol
• Exact Mass: 561.12
• IUPAC Name: 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCC1CCN(CC(F)(F)F)C1)NCC(c1cccs1)N1CCOCC1.I
• InChI: InChI=1S/C19H30F3N5OS.HI/c1-23-18(24-11-15-4-5-26(13-15)14-19(20,21)22)25-12-16(17-3-2-10-29-17)27-6-8-28-9-7-27;/h2-3,10,15-16H,4-9,11-14H2,1H3,(H2,23,24,25);1H
• InChIKey: YZIBTDAXZKRNRD-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.46
LogP ≤ 5	2.79
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 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (CID 111284028) is 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is C/N=C(\NCC1CCN(CC(F)(F)F)C1)NCC(c1cccs1)N1CCOCC1.I.

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

The InChIKey is YZIBTDAXZKRNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F3N5OS.HI/c1-23-18(24-11-15-4-5-26(13-15)14-19(20,21)22)25-12-16(17-3-2-10-29-17)27-6-8-28-9-7-27;/h2-3,10,15-16H,4-9,11-14H2,1H3,(H2,23,24,25);1H.

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

2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 561.46 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111284028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).