1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide

C25H34IN5 — CID 111947762

About 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide

1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide (PubChem CID 111947762) has the molecular formula C25H34IN5 and a molecular weight of 531.49 g/mol. Its IUPAC name is 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
• PubChem CID: 111947762
• Molecular Formula: C25H34IN5
• Molecular Weight: 531.49 g/mol
• Exact Mass: 531.19
• IUPAC Name: 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(C)c1ccccc1)NCCc1nccn1Cc1ccccc1.I
• InChI: InChI=1S/C25H33N5.HI/c1-4-26-24(29-20-25(2,3)22-13-9-6-10-14-22)28-16-15-23-27-17-18-30(23)19-21-11-7-5-8-12-21;/h5-14,17-18H,4,15-16,19-20H2,1-3H3,(H2,26,28,29);1H
• InChIKey: GYNHZHVUXSXQOY-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 54.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.49
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
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-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide (CID 111947762) is 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(C)c1ccccc1)NCCc1nccn1Cc1ccccc1.I.

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

The InChIKey is GYNHZHVUXSXQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5.HI/c1-4-26-24(29-20-25(2,3)22-13-9-6-10-14-22)28-16-15-23-27-17-18-30(23)19-21-11-7-5-8-12-21;/h5-14,17-18H,4,15-16,19-20H2,1-3H3,(H2,26,28,29);1H.

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

1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 531.49 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111947762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).