N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

C17H35F3IN5O — CID 109379437

About N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109379437) has the molecular formula C17H35F3IN5O and a molecular weight of 509.40 g/mol. Its IUPAC name is N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109379437
• Molecular Formula: C17H35F3IN5O
• Molecular Weight: 509.40 g/mol
• Exact Mass: 509.18
• IUPAC Name: N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCCN(C)CCOC)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C17H34F3N5O.HI/c1-5-21-16(22-7-6-8-23(3)13-14-26-4)25-11-9-24(10-12-25)15(2)17(18,19)20;/h15H,5-14H2,1-4H3,(H,21,22);1H
• InChIKey: RTSBUDXVJWDPMV-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 43.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.40
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109379437) is N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCN(C)CCOC)N1CCN(C(C)C(F)(F)F)CC1.I.

What is the InChIKey of N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is RTSBUDXVJWDPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34F3N5O.HI/c1-5-21-16(22-7-6-8-23(3)13-14-26-4)25-11-9-24(10-12-25)15(2)17(18,19)20;/h15H,5-14H2,1-4H3,(H,21,22);1H.

What are the key properties of N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 509.40 g/mol, XLogP of 2.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[3-[2-methoxyethyl(methyl)amino]propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109379437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).