1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide

C25H38IN5O — CID 111340038

About 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111340038) has the molecular formula C25H38IN5O and a molecular weight of 551.52 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111340038
• Molecular Formula: C25H38IN5O
• Molecular Weight: 551.52 g/mol
• Exact Mass: 551.21
• IUPAC Name: 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCCN1CCN(C)CC1c1ccccc1)NCCc1ccccc1OC.I
• InChI: InChI=1S/C25H37N5O.HI/c1-26-25(28-16-14-22-12-7-8-13-24(22)31-3)27-15-9-17-30-19-18-29(2)20-23(30)21-10-5-4-6-11-21;/h4-8,10-13,23H,9,14-20H2,1-3H3,(H2,26,27,28);1H
• InChIKey: HOKZGDNUKXRJPY-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.52
LogP ≤ 5	3.40
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-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111340038) is 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCCN1CCN(C)CC1c1ccccc1)NCCc1ccccc1OC.I.

What is the InChIKey of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is HOKZGDNUKXRJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O.HI/c1-26-25(28-16-14-22-12-7-8-13-24(22)31-3)27-15-9-17-30-19-18-29(2)20-23(30)21-10-5-4-6-11-21;/h4-8,10-13,23H,9,14-20H2,1-3H3,(H2,26,27,28);1H.

What are the key properties of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide?

1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 551.52 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111340038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).