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

C18H34F3IN4O2 — CID 109377466

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

N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109377466) has the molecular formula C18H34F3IN4O2 and a molecular weight of 522.39 g/mol. Its IUPAC name is N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109377466
• Molecular Formula: C18H34F3IN4O2
• Molecular Weight: 522.39 g/mol
• Exact Mass: 522.17
• IUPAC Name: N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCCCOCC1CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C18H33F3N4O2.HI/c1-15(18(19,20)21)24-7-9-25(10-8-24)17(22-2)23-6-3-11-27-14-16-4-12-26-13-5-16;/h15-16H,3-14H2,1-2H3,(H,22,23);1H
• InChIKey: PWTRWVBVONYPIT-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 49.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.39
LogP ≤ 5	2.58
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-(oxan-4-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109377466) is N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCCOCC1CCOCC1)N1CCN(C(C)C(F)(F)F)CC1.I.

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

The InChIKey is PWTRWVBVONYPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F3N4O2.HI/c1-15(18(19,20)21)24-7-9-25(10-8-24)17(22-2)23-6-3-11-27-14-16-4-12-26-13-5-16;/h15-16H,3-14H2,1-2H3,(H,22,23);1H.

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

N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 522.39 g/mol, XLogP of 2.58, 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-(oxan-4-ylmethoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109377466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).