1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide

C26H36IN5O2 — CID 109492150

About 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide

1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 109492150) has the molecular formula C26H36IN5O2 and a molecular weight of 577.51 g/mol. Its IUPAC name is 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 109492150
• Molecular Formula: C26H36IN5O2
• Molecular Weight: 577.51 g/mol
• Exact Mass: 577.19
• IUPAC Name: 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)c1cccc(OC(C)C)c1)NCCc1nccn1Cc1ccccc1.I
• InChI: InChI=1S/C26H35N5O2.HI/c1-4-27-26(30-18-24(32)22-11-8-12-23(17-22)33-20(2)3)29-14-13-25-28-15-16-31(25)19-21-9-6-5-7-10-21;/h5-12,15-17,20,24,32H,4,13-14,18-19H2,1-3H3,(H2,27,29,30);1H
• InChIKey: FSJRLZUTQAYWAK-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 83.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.51
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
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-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide (CID 109492150) is 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1cccc(OC(C)C)c1)NCCc1nccn1Cc1ccccc1.I.

What is the InChIKey of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?

The InChIKey is FSJRLZUTQAYWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O2.HI/c1-4-27-26(30-18-24(32)22-11-8-12-23(17-22)33-20(2)3)29-14-13-25-28-15-16-31(25)19-21-9-6-5-7-10-21;/h5-12,15-17,20,24,32H,4,13-14,18-19H2,1-3H3,(H2,27,29,30);1H.

What are the key properties of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide?

1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 577.51 g/mol, XLogP of 4.17, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109492150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).