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

C26H34IN5O — CID 111356585

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

1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111356585) has the molecular formula C26H34IN5O and a molecular weight of 559.50 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111356585
• Molecular Formula: C26H34IN5O
• Molecular Weight: 559.50 g/mol
• Exact Mass: 559.18
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCc1ccco1)NCc1ccccc1CN1CCN(c2ccccc2)CC1.I
• InChI: InChI=1S/C26H33N5O.HI/c1-27-26(28-14-13-25-12-7-19-32-25)29-20-22-8-5-6-9-23(22)21-30-15-17-31(18-16-30)24-10-3-2-4-11-24;/h2-12,19H,13-18,20-21H2,1H3,(H2,27,28,29);1H
• InChIKey: GUTVGJJKPSDOMF-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 56.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.50
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-(furan-2-yl)ethyl]-2-methyl-3-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111356585) is 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCc1ccco1)NCc1ccccc1CN1CCN(c2ccccc2)CC1.I.

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

The InChIKey is GUTVGJJKPSDOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O.HI/c1-27-26(28-14-13-25-12-7-19-32-25)29-20-22-8-5-6-9-23(22)21-30-15-17-31(18-16-30)24-10-3-2-4-11-24;/h2-12,19H,13-18,20-21H2,1H3,(H2,27,28,29);1H.

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

1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 559.50 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111356585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).