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

C22H27FIN5 — CID 111797593

IUPAC2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nccn1Cc1ccccc1)NCCc1cccc(F)c1.I
InChIInChI=1S/C22H26FN5.HI/c1-2-24-22(26-12-11-18-9-6-10-20(23)15-18)27-16-21-25-13-14-28(21)17-19-7-4-3-5-8-19;/h3-10,13-15H,2,11-12,16-17H2,1H3,(H2,24,26,27);1H
InChIKeyVDJANTNKOIMTOQ-UHFFFAOYSA-N
MW507.40 g/mol
LogP3.99
Rot. Bonds8

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

2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide (PubChem CID 111797593) has the molecular formula C22H27FIN5 and a molecular weight of 507.40 g/mol. Its IUPAC name is 2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
PubChem CID111797593
Molecular FormulaC22H27FIN5
Molecular Weight507.40 g/mol
Exact Mass507.13
IUPAC Name2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nccn1Cc1ccccc1)NCCc1cccc(F)c1.I
InChIInChI=1S/C22H26FN5.HI/c1-2-24-22(26-12-11-18-9-6-10-20(23)15-18)27-16-21-25-13-14-28(21)17-19-7-4-3-5-8-19;/h3-10,13-15H,2,11-12,16-17H2,1H3,(H2,24,26,27);1H
InChIKeyVDJANTNKOIMTOQ-UHFFFAOYSA-N
XLogP3.99
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.40
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111796752
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111901924
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110971062
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134056
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
CID 111265885
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111853967
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267887
2-[(1-benzylimidazol-2-yl)methyl]-1-(3-butoxypropyl)-3-ethylguanidine;hydroiodide
CID 111794412
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111394747
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707876
1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
CID 111794142
2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-prop-2-enylguanidine
CID 111790719

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide (CID 111797593) is 2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1nccn1Cc1ccccc1)NCCc1cccc(F)c1.I.
What is the InChIKey of 2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide?
The InChIKey is VDJANTNKOIMTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5.HI/c1-2-24-22(26-12-11-18-9-6-10-20(23)15-18)27-16-21-25-13-14-28(21)17-19-7-4-3-5-8-19;/h3-10,13-15H,2,11-12,16-17H2,1H3,(H2,24,26,27);1H.
What are the key properties of 2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide?
2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide has a molecular weight of 507.40 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111797593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).