N'-methyl-3-(phenylmethoxymethyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

C21H32F3IN4O — CID 111527110

About N'-methyl-3-(phenylmethoxymethyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

N'-methyl-3-(phenylmethoxymethyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111527110) has the molecular formula C21H32F3IN4O and a molecular weight of 540.41 g/mol. Its IUPAC name is N'-methyl-3-(phenylmethoxymethyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-3-(phenylmethoxymethyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
• PubChem CID: 111527110
• Molecular Formula: C21H32F3IN4O
• Molecular Weight: 540.41 g/mol
• Exact Mass: 540.16
• IUPAC Name: N'-methyl-3-(phenylmethoxymethyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCC1CCN(CC(F)(F)F)C1)N1CCC(COCc2ccccc2)C1.I
• InChI: InChI=1S/C21H31F3N4O.HI/c1-25-20(26-11-18-7-9-27(12-18)16-21(22,23)24)28-10-8-19(13-28)15-29-14-17-5-3-2-4-6-17;/h2-6,18-19H,7-16H2,1H3,(H,25,26);1H
• InChIKey: KJICLIZDJASLLO-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 40.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.41
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
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 N'-methyl-3-(phenylmethoxymethyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-3-(phenylmethoxymethyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111527110) is N'-methyl-3-(phenylmethoxymethyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N'-methyl-3-(phenylmethoxymethyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?

The canonical SMILES for N'-methyl-3-(phenylmethoxymethyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCC1CCN(CC(F)(F)F)C1)N1CCC(COCc2ccccc2)C1.I.

What is the InChIKey of N'-methyl-3-(phenylmethoxymethyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?

The InChIKey is KJICLIZDJASLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N4O.HI/c1-25-20(26-11-18-7-9-27(12-18)16-21(22,23)24)28-10-8-19(13-28)15-29-14-17-5-3-2-4-6-17;/h2-6,18-19H,7-16H2,1H3,(H,25,26);1H.

What are the key properties of N'-methyl-3-(phenylmethoxymethyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?

N'-methyl-3-(phenylmethoxymethyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 540.41 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-3-(phenylmethoxymethyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111527110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).