N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C17H33F3IN5O — CID 109377088

About N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109377088) has the molecular formula C17H33F3IN5O and a molecular weight of 507.38 g/mol. Its IUPAC name is N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109377088
• Molecular Formula: C17H33F3IN5O
• Molecular Weight: 507.38 g/mol
• Exact Mass: 507.17
• IUPAC Name: N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCC1CCCN1CCOC)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C17H32F3N5O.HI/c1-14(17(18,19)20)23-7-9-25(10-8-23)16(21-2)22-13-15-5-4-6-24(15)11-12-26-3;/h14-15H,4-13H2,1-3H3,(H,21,22);1H
• InChIKey: YLEIVJNTIFCSCS-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 43.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.38
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109377088) is N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC1CCCN1CCOC)N1CCN(C(C)C(F)(F)F)CC1.I.

What is the InChIKey of N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is YLEIVJNTIFCSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F3N5O.HI/c1-14(17(18,19)20)23-7-9-25(10-8-23)16(21-2)22-13-15-5-4-6-24(15)11-12-26-3;/h14-15H,4-13H2,1-3H3,(H,21,22);1H.

What are the key properties of N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 507.38 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109377088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).