1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide

C25H35IN4O2 — CID 111099589

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide

1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111099589) has the molecular formula C25H35IN4O2 and a molecular weight of 550.49 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111099589
• Molecular Formula: C25H35IN4O2
• Molecular Weight: 550.49 g/mol
• Exact Mass: 550.18
• IUPAC Name: 1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
• SMILES: CN(CCOc1cccc(C/N=C(\N)Nc2ccc3c(c2)CCC3)c1)C1CCOCC1.I
• InChI: InChI=1S/C25H34N4O2.HI/c1-29(23-10-13-30-14-11-23)12-15-31-24-7-2-4-19(16-24)18-27-25(26)28-22-9-8-20-5-3-6-21(20)17-22;/h2,4,7-9,16-17,23H,3,5-6,10-15,18H2,1H3,(H3,26,27,28);1H
• InChIKey: XJUAHBTWHQSOGX-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 72.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.49
LogP ≤ 5	4.21
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-(2,3-dihydro-1H-inden-5-yl)-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide (CID 111099589) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide is CN(CCOc1cccc(C/N=C(\N)Nc2ccc3c(c2)CCC3)c1)C1CCOCC1.I.

What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide?

The InChIKey is XJUAHBTWHQSOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O2.HI/c1-29(23-10-13-30-14-11-23)12-15-31-24-7-2-4-19(16-24)18-27-25(26)28-22-9-8-20-5-3-6-21(20)17-22;/h2,4,7-9,16-17,23H,3,5-6,10-15,18H2,1H3,(H3,26,27,28);1H.

What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide?

1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 550.49 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111099589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).