1-(3-methoxyphenyl)-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide

C22H29F3IN5O — CID 111058922

About 1-(3-methoxyphenyl)-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide

1-(3-methoxyphenyl)-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide (PubChem CID 111058922) has the molecular formula C22H29F3IN5O and a molecular weight of 563.41 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-methoxyphenyl)-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide
• PubChem CID: 111058922
• Molecular Formula: C22H29F3IN5O
• Molecular Weight: 563.41 g/mol
• Exact Mass: 563.14
• IUPAC Name: 1-(3-methoxyphenyl)-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide
• SMILES: COc1cccc(N/C(N)=N/CCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1.I
• InChI: InChI=1S/C22H28F3N5O.HI/c1-31-20-8-3-6-18(16-20)28-21(26)27-9-4-10-29-11-13-30(14-12-29)19-7-2-5-17(15-19)22(23,24)25;/h2-3,5-8,15-16H,4,9-14H2,1H3,(H3,26,27,28);1H
• InChIKey: CRUCGUNITZDMEH-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 66.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.41
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
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 1-(3-methoxyphenyl)-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-methoxyphenyl)-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide (CID 111058922) is 1-(3-methoxyphenyl)-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3-methoxyphenyl)-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3-methoxyphenyl)-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide is COc1cccc(N/C(N)=N/CCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)c1.I.

What is the InChIKey of 1-(3-methoxyphenyl)-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide?

The InChIKey is CRUCGUNITZDMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O.HI/c1-31-20-8-3-6-18(16-20)28-21(26)27-9-4-10-29-11-13-30(14-12-29)19-7-2-5-17(15-19)22(23,24)25;/h2-3,5-8,15-16H,4,9-14H2,1H3,(H3,26,27,28);1H.

What are the key properties of 1-(3-methoxyphenyl)-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide?

1-(3-methoxyphenyl)-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide has a molecular weight of 563.41 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methoxyphenyl)-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111058922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).