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

C22H29IN4O2 — CID 111413505

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

1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111413505) has the molecular formula C22H29IN4O2 and a molecular weight of 508.40 g/mol. Its IUPAC name is 1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111413505
• Molecular Formula: C22H29IN4O2
• Molecular Weight: 508.40 g/mol
• Exact Mass: 508.13
• IUPAC Name: 1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCc1ccccc1CO.I
• InChI: InChI=1S/C22H28N4O2.HI/c1-2-23-22(25-15-18-6-3-4-7-19(18)16-27)24-14-17-9-11-20(12-10-17)26-13-5-8-21(26)28;/h3-4,6-7,9-12,27H,2,5,8,13-16H2,1H3,(H2,23,24,25);1H
• InChIKey: VAJPOJBQZZAVHQ-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 76.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.40
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of 1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111413505) is 1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCc1ccccc1CO.I.

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

The InChIKey is VAJPOJBQZZAVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2.HI/c1-2-23-22(25-15-18-6-3-4-7-19(18)16-27)24-14-17-9-11-20(12-10-17)26-13-5-8-21(26)28;/h3-4,6-7,9-12,27H,2,5,8,13-16H2,1H3,(H2,23,24,25);1H.

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

1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 508.40 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111413505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).