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

C17H32F3IN4O2 — CID 109376524

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

N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109376524) has the molecular formula C17H32F3IN4O2 and a molecular weight of 508.37 g/mol. Its IUPAC name is N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109376524
• Molecular Formula: C17H32F3IN4O2
• Molecular Weight: 508.37 g/mol
• Exact Mass: 508.15
• IUPAC Name: N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCCCOCC1CCOC1)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C17H31F3N4O2.HI/c1-14(17(18,19)20)23-6-8-24(9-7-23)16(21-2)22-5-3-10-25-12-15-4-11-26-13-15;/h14-15H,3-13H2,1-2H3,(H,21,22);1H
• InChIKey: JYPULWDVMKJKFY-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 49.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.37
LogP ≤ 5	2.19
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'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109376524) is N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCCOCC1CCOC1)N1CCN(C(C)C(F)(F)F)CC1.I.

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

The InChIKey is JYPULWDVMKJKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3N4O2.HI/c1-14(17(18,19)20)23-6-8-24(9-7-23)16(21-2)22-5-3-10-25-12-15-4-11-26-13-15;/h14-15H,3-13H2,1-2H3,(H,21,22);1H.

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

N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 508.37 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109376524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).