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

C23H32IN5O2 — CID 111414041

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

1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111414041) has the molecular formula C23H32IN5O2 and a molecular weight of 537.45 g/mol. Its IUPAC name is 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111414041
• Molecular Formula: C23H32IN5O2
• Molecular Weight: 537.45 g/mol
• Exact Mass: 537.16
• IUPAC Name: 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(NCCOC)cc1)NCc1ccc(N2CCCC2=O)cc1.I
• InChI: InChI=1S/C23H31N5O2.HI/c1-24-23(26-16-18-5-9-20(10-6-18)25-13-15-30-2)27-17-19-7-11-21(12-8-19)28-14-3-4-22(28)29;/h5-12,25H,3-4,13-17H2,1-2H3,(H2,24,26,27);1H
• InChIKey: CJHMXCLKSOKMJF-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 77.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.45
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
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-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111414041) is 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

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

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

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

The InChIKey is CJHMXCLKSOKMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2.HI/c1-24-23(26-16-18-5-9-20(10-6-18)25-13-15-30-2)27-17-19-7-11-21(12-8-19)28-14-3-4-22(28)29;/h5-12,25H,3-4,13-17H2,1-2H3,(H2,24,26,27);1H.

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

1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 537.45 g/mol, XLogP of 3.35, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111414041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).