1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C23H27F3IN5 — CID 109474398

About 1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109474398) has the molecular formula C23H27F3IN5 and a molecular weight of 557.40 g/mol. Its IUPAC name is 1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
• PubChem CID: 109474398
• Molecular Formula: C23H27F3IN5
• Molecular Weight: 557.40 g/mol
• Exact Mass: 557.13
• IUPAC Name: 1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1-c1ccc(Cn2ccnc2)cc1)NCCC(F)(F)F.I
• InChI: InChI=1S/C23H26F3N5.HI/c1-2-28-22(29-12-11-23(24,25)26)30-15-20-5-3-4-6-21(20)19-9-7-18(8-10-19)16-31-14-13-27-17-31;/h3-10,13-14,17H,2,11-12,15-16H2,1H3,(H2,28,29,30);1H
• InChIKey: LRGITHJEKKVLJX-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 54.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.40
LogP ≤ 5	5.22
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-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109474398) is 1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1-c1ccc(Cn2ccnc2)cc1)NCCC(F)(F)F.I.

What is the InChIKey of 1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?

The InChIKey is LRGITHJEKKVLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5.HI/c1-2-28-22(29-12-11-23(24,25)26)30-15-20-5-3-4-6-21(20)19-9-7-18(8-10-19)16-31-14-13-27-17-31;/h3-10,13-14,17H,2,11-12,15-16H2,1H3,(H2,28,29,30);1H.

What are the key properties of 1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?

1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 557.40 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[[2-[4-(imidazol-1-ylmethyl)phenyl]phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109474398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).