1-ethyl-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

C19H35F3IN5O2 — CID 111914121

About 1-ethyl-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

1-ethyl-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111914121) has the molecular formula C19H35F3IN5O2 and a molecular weight of 549.42 g/mol. Its IUPAC name is 1-ethyl-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• PubChem CID: 111914121
• Molecular Formula: C19H35F3IN5O2
• Molecular Weight: 549.42 g/mol
• Exact Mass: 549.18
• IUPAC Name: 1-ethyl-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C1CCOC1)N1CCOCC1)NC1CCN(CC(F)(F)F)C1.I
• InChI: InChI=1S/C19H34F3N5O2.HI/c1-2-23-18(25-16-3-5-26(12-16)14-19(20,21)22)24-11-17(15-4-8-29-13-15)27-6-9-28-10-7-27;/h15-17H,2-14H2,1H3,(H2,23,24,25);1H
• InChIKey: SCMYXCDDYGNLOJ-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 61.36 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	549.42
LogP ≤ 5	1.53
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-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111914121) is 1-ethyl-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is CCN/C(=N\CC(C1CCOC1)N1CCOCC1)NC1CCN(CC(F)(F)F)C1.I.

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

The InChIKey is SCMYXCDDYGNLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34F3N5O2.HI/c1-2-23-18(25-16-3-5-26(12-16)14-19(20,21)22)24-11-17(15-4-8-29-13-15)27-6-9-28-10-7-27;/h15-17H,2-14H2,1H3,(H2,23,24,25);1H.

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

1-ethyl-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 549.42 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111914121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).