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

C20H32F3IN4O2 — CID 109379289

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

N-[3-[(4-methoxyphenyl)methoxy]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109379289) has the molecular formula C20H32F3IN4O2 and a molecular weight of 544.40 g/mol. Its IUPAC name is N-[3-[(4-methoxyphenyl)methoxy]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[3-[(4-methoxyphenyl)methoxy]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109379289
• Molecular Formula: C20H32F3IN4O2
• Molecular Weight: 544.40 g/mol
• Exact Mass: 544.15
• IUPAC Name: N-[3-[(4-methoxyphenyl)methoxy]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCCCOCc1ccc(OC)cc1)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C20H31F3N4O2.HI/c1-16(20(21,22)23)26-10-12-27(13-11-26)19(24-2)25-9-4-14-29-15-17-5-7-18(28-3)8-6-17;/h5-8,16H,4,9-15H2,1-3H3,(H,24,25);1H
• InChIKey: WZAHHMOYOSUMCD-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 49.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.40
LogP ≤ 5	3.36
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-[3-[(4-methoxyphenyl)methoxy]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[3-[(4-methoxyphenyl)methoxy]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109379289) is N-[3-[(4-methoxyphenyl)methoxy]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N-[3-[(4-methoxyphenyl)methoxy]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCCCOCc1ccc(OC)cc1)N1CCN(C(C)C(F)(F)F)CC1.I.

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

The InChIKey is WZAHHMOYOSUMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N4O2.HI/c1-16(20(21,22)23)26-10-12-27(13-11-26)19(24-2)25-9-4-14-29-15-17-5-7-18(28-3)8-6-17;/h5-8,16H,4,9-15H2,1-3H3,(H,24,25);1H.

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

N-[3-[(4-methoxyphenyl)methoxy]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 544.40 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-methoxyphenyl)methoxy]propyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109379289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).