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

C21H34F3IN4O2 — CID 109378435

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

N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 109378435) has the molecular formula C21H34F3IN4O2 and a molecular weight of 558.43 g/mol. Its IUPAC name is N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 109378435
• Molecular Formula: C21H34F3IN4O2
• Molecular Weight: 558.43 g/mol
• Exact Mass: 558.17
• IUPAC Name: N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CCCc1ccc(OC)c(OC)c1)N1CCN(C(C)C(F)(F)F)CC1.I
• InChI: InChI=1S/C21H33F3N4O2.HI/c1-5-25-20(28-13-11-27(12-14-28)16(2)21(22,23)24)26-10-6-7-17-8-9-18(29-3)19(15-17)30-4;/h8-9,15-16H,5-7,10-14H2,1-4H3,(H,25,26);1H
• InChIKey: AJKYMPCJCFOKCS-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 49.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.43
LogP ≤ 5	3.79
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-(3,4-dimethoxyphenyl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide (CID 109378435) is N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide.

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

The canonical SMILES for N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCc1ccc(OC)c(OC)c1)N1CCN(C(C)C(F)(F)F)CC1.I.

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

The InChIKey is AJKYMPCJCFOKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N4O2.HI/c1-5-25-20(28-13-11-27(12-14-28)16(2)21(22,23)24)26-10-6-7-17-8-9-18(29-3)19(15-17)30-4;/h8-9,15-16H,5-7,10-14H2,1-4H3,(H,25,26);1H.

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

N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 558.43 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109378435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).