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

C23H33IN4O2 — CID 111097390

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

1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111097390) has the molecular formula C23H33IN4O2 and a molecular weight of 524.45 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111097390
• Molecular Formula: C23H33IN4O2
• Molecular Weight: 524.45 g/mol
• Exact Mass: 524.16
• IUPAC Name: 1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
• SMILES: COCCN(C)CCOc1cccc(C/N=C(\N)Nc2ccc3c(c2)CCC3)c1.I
• InChI: InChI=1S/C23H32N4O2.HI/c1-27(11-13-28-2)12-14-29-22-8-3-5-18(15-22)17-25-23(24)26-21-10-9-19-6-4-7-20(19)16-21;/h3,5,8-10,15-16H,4,6-7,11-14,17H2,1-2H3,(H3,24,25,26);1H
• InChIKey: FGFDXTGVTYETDH-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 72.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.45
LogP ≤ 5	3.68
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-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide (CID 111097390) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide.

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

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

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

The InChIKey is FGFDXTGVTYETDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2.HI/c1-27(11-13-28-2)12-14-29-22-8-3-5-18(15-22)17-25-23(24)26-21-10-9-19-6-4-7-20(19)16-21;/h3,5,8-10,15-16H,4,6-7,11-14,17H2,1-2H3,(H3,24,25,26);1H.

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

1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 524.45 g/mol, XLogP of 3.68, 10 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-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111097390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).