N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

C19H30F3IN4O3 — CID 111747141

About N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111747141) has the molecular formula C19H30F3IN4O3 and a molecular weight of 546.37 g/mol. Its IUPAC name is N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111747141
• Molecular Formula: C19H30F3IN4O3
• Molecular Weight: 546.37 g/mol
• Exact Mass: 546.13
• IUPAC Name: N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccnc(OCC(F)(F)F)c1)N1CCC(COCCOC)C1.I
• InChI: InChI=1S/C19H29F3N4O3.HI/c1-3-23-18(26-7-5-16(12-26)13-28-9-8-27-2)25-11-15-4-6-24-17(10-15)29-14-19(20,21)22;/h4,6,10,16H,3,5,7-9,11-14H2,1-2H3,(H,23,25);1H
• InChIKey: KKFRXQOCIBLCRN-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 68.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.37
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111747141) is N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccnc(OCC(F)(F)F)c1)N1CCC(COCCOC)C1.I.

What is the InChIKey of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?

The InChIKey is KKFRXQOCIBLCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O3.HI/c1-3-23-18(26-7-5-16(12-26)13-28-9-8-27-2)25-11-15-4-6-24-17(10-15)29-14-19(20,21)22;/h4,6,10,16H,3,5,7-9,11-14H2,1-2H3,(H,23,25);1H.

What are the key properties of N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?

N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 546.37 g/mol, XLogP of 3.09, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111747141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).