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

C24H32IN5 — CID 111948738

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

1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide (PubChem CID 111948738) has the molecular formula C24H32IN5 and a molecular weight of 517.46 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
• PubChem CID: 111948738
• Molecular Formula: C24H32IN5
• Molecular Weight: 517.46 g/mol
• Exact Mass: 517.17
• IUPAC Name: 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(Cn2ccnc2)c1)NCC(C)(C)c1ccccc1.I
• InChI: InChI=1S/C24H31N5.HI/c1-4-26-23(28-18-24(2,3)22-11-6-5-7-12-22)27-16-20-9-8-10-21(15-20)17-29-14-13-25-19-29;/h5-15,19H,4,16-18H2,1-3H3,(H2,26,27,28);1H
• InChIKey: RLTJJFUFCDPNSG-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 54.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.46
LogP ≤ 5	4.58
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-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide (CID 111948738) is 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(Cn2ccnc2)c1)NCC(C)(C)c1ccccc1.I.

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

The InChIKey is RLTJJFUFCDPNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5.HI/c1-4-26-23(28-18-24(2,3)22-11-6-5-7-12-22)27-16-20-9-8-10-21(15-20)17-29-14-13-25-19-29;/h5-15,19H,4,16-18H2,1-3H3,(H2,26,27,28);1H.

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

1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 517.46 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 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-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111948738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).