1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C22H40IN5O — CID 111393808

About 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111393808) has the molecular formula C22H40IN5O and a molecular weight of 517.50 g/mol. Its IUPAC name is 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111393808
• Molecular Formula: C22H40IN5O
• Molecular Weight: 517.50 g/mol
• Exact Mass: 517.23
• IUPAC Name: 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(CN2CCCC2)cc1)NCCCN(C)CCOC.I
• InChI: InChI=1S/C22H39N5O.HI/c1-4-23-22(24-12-7-13-26(2)16-17-28-3)25-18-20-8-10-21(11-9-20)19-27-14-5-6-15-27;/h8-11H,4-7,12-19H2,1-3H3,(H2,23,24,25);1H
• InChIKey: IFYBMWCNKJXMTR-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.50
LogP ≤ 5	2.92
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-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111393808) is 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CN2CCCC2)cc1)NCCCN(C)CCOC.I.

What is the InChIKey of 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is IFYBMWCNKJXMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O.HI/c1-4-23-22(24-12-7-13-26(2)16-17-28-3)25-18-20-8-10-21(11-9-20)19-27-14-5-6-15-27;/h8-11H,4-7,12-19H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 517.50 g/mol, XLogP of 2.92, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111393808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).