1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide

C26H35IN6 — CID 110987447

About 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide

1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide (PubChem CID 110987447) has the molecular formula C26H35IN6 and a molecular weight of 558.51 g/mol. Its IUPAC name is 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide
• PubChem CID: 110987447
• Molecular Formula: C26H35IN6
• Molecular Weight: 558.51 g/mol
• Exact Mass: 558.20
• IUPAC Name: 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCc1nccn1Cc1ccccc1)NC1CCN(Cc2ccccc2)CC1.I
• InChI: InChI=1S/C26H34N6.HI/c1-27-26(30-24-13-17-31(18-14-24)20-22-8-4-2-5-9-22)29-15-12-25-28-16-19-32(25)21-23-10-6-3-7-11-23;/h2-11,16,19,24H,12-15,17-18,20-21H2,1H3,(H2,27,29,30);1H
• InChIKey: WQXYVBMEZBMQDU-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 57.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.51
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide (CID 110987447) is 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide is C/N=C(\NCCc1nccn1Cc1ccccc1)NC1CCN(Cc2ccccc2)CC1.I.

What is the InChIKey of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide?

The InChIKey is WQXYVBMEZBMQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6.HI/c1-27-26(30-24-13-17-31(18-14-24)20-22-8-4-2-5-9-22)29-15-12-25-28-16-19-32(25)21-23-10-6-3-7-11-23;/h2-11,16,19,24H,12-15,17-18,20-21H2,1H3,(H2,27,29,30);1H.

What are the key properties of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide?

1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide has a molecular weight of 558.51 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110987447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).