1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide

C23H37IN6 — CID 111320203

About 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide

1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111320203) has the molecular formula C23H37IN6 and a molecular weight of 524.50 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111320203
• Molecular Formula: C23H37IN6
• Molecular Weight: 524.50 g/mol
• Exact Mass: 524.21
• IUPAC Name: 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(Cn2ccnc2)c1)NCC(C)(C)N1CCCCC1.I
• InChI: InChI=1S/C23H36N6.HI/c1-4-25-22(27-18-23(2,3)29-12-6-5-7-13-29)26-16-20-9-8-10-21(15-20)17-28-14-11-24-19-28;/h8-11,14-15,19H,4-7,12-13,16-18H2,1-3H3,(H2,25,26,27);1H
• InChIKey: KXCBNEMYNKWRBI-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 57.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.50
LogP ≤ 5	3.87
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-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide (CID 111320203) is 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(Cn2ccnc2)c1)NCC(C)(C)N1CCCCC1.I.

What is the InChIKey of 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide?

The InChIKey is KXCBNEMYNKWRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6.HI/c1-4-25-22(27-18-23(2,3)29-12-6-5-7-13-29)26-16-20-9-8-10-21(15-20)17-28-14-11-24-19-28;/h8-11,14-15,19H,4-7,12-13,16-18H2,1-3H3,(H2,25,26,27);1H.

What are the key properties of 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide?

1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 524.50 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111320203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).