1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C₂₆H₃₅IN₆O — CID 111797116

About 1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111797116) has the molecular formula C₂₆H₃₅IN₆O and a molecular weight of 574.51 g/mol. Its IUPAC name is 1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111797116
• Molecular Formula: C₂₆H₃₅IN₆O
• Molecular Weight: 574.51 g/mol
• Exact Mass: 574.19
• IUPAC Name: 1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1CN1CCOCC1)NCc1nccn1Cc1ccccc1.I
• InChI: InChI=1S/C26H34N6O.HI/c1-2-27-26(30-19-25-28-12-13-32(25)20-22-8-4-3-5-9-22)29-18-23-10-6-7-11-24(23)21-31-14-16-33-17-15-31;/h3-13H,2,14-21H2,1H3,(H2,27,29,30);1H
• InChIKey: LGEGDLOKSVPTKB-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 66.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.51
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111797116) is 1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CCOCC1)NCc1nccn1Cc1ccccc1.I.

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

The InChIKey is LGEGDLOKSVPTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O.HI/c1-2-27-26(30-19-25-28-12-13-32(25)20-22-8-4-3-5-9-22)29-18-23-10-6-7-11-24(23)21-31-14-16-33-17-15-31;/h3-13H,2,14-21H2,1H3,(H2,27,29,30);1H.

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

1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 574.51 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111797116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111797116 — identifiers, structure, computed properties (public domain)

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