1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide

C20H34IN5O2 — CID 111412371

About 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide

1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111412371) has the molecular formula C20H34IN5O2 and a molecular weight of 503.43 g/mol. Its IUPAC name is 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111412371
• Molecular Formula: C20H34IN5O2
• Molecular Weight: 503.43 g/mol
• Exact Mass: 503.18
• IUPAC Name: 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCN(C)CCOC)NCc1ccc(N2CCCC2=O)cc1.I
• InChI: InChI=1S/C20H33N5O2.HI/c1-21-20(22-11-5-12-24(2)14-15-27-3)23-16-17-7-9-18(10-8-17)25-13-4-6-19(25)26;/h7-10H,4-6,11-16H2,1-3H3,(H2,21,22,23);1H
• InChIKey: ZDADHYYORJDWIM-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.43
LogP ≤ 5	2.06
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-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111412371) is 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCCN(C)CCOC)NCc1ccc(N2CCCC2=O)cc1.I.

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

The InChIKey is ZDADHYYORJDWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2.HI/c1-21-20(22-11-5-12-24(2)14-15-27-3)23-16-17-7-9-18(10-8-17)25-13-4-6-19(25)26;/h7-10H,4-6,11-16H2,1-3H3,(H2,21,22,23);1H.

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

1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 503.43 g/mol, XLogP of 2.06, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111412371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).