1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide

C23H29FIN5 — CID 111853967

IUPAC1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)NCCc1nccn1Cc1ccccc1.I
InChIInChI=1S/C23H28FN5.HI/c1-3-25-23(28-16-20-9-10-21(24)18(2)15-20)27-12-11-22-26-13-14-29(22)17-19-7-5-4-6-8-19;/h4-10,13-15H,3,11-12,16-17H2,1-2H3,(H2,25,27,28);1H
InChIKeyYHWDBFJLBJTWRY-UHFFFAOYSA-N
MW521.42 g/mol
LogP4.29
Rot. Bonds8

About 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide

1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111853967) has the molecular formula C23H29FIN5 and a molecular weight of 521.42 g/mol. Its IUPAC name is 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111853967
Molecular FormulaC23H29FIN5
Molecular Weight521.42 g/mol
Exact Mass521.15
IUPAC Name1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)NCCc1nccn1Cc1ccccc1.I
InChIInChI=1S/C23H28FN5.HI/c1-3-25-23(28-16-20-9-10-21(24)18(2)15-20)27-12-11-22-26-13-14-29(22)17-19-7-5-4-6-8-19;/h4-10,13-15H,3,11-12,16-17H2,1-2H3,(H2,25,27,28);1H
InChIKeyYHWDBFJLBJTWRY-UHFFFAOYSA-N
XLogP4.29
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.42
LogP ≤ 54.29
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

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-[(2-fluorophenyl)methyl]guanidine
CID 111265885
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267887
2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111796752
2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111797593
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-[2-(4-chlorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111196825
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111947762
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134056
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111853364
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953445
1-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine
CID 111794142

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide (CID 111853967) is 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(F)c(C)c1)NCCc1nccn1Cc1ccccc1.I.
What is the InChIKey of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is YHWDBFJLBJTWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5.HI/c1-3-25-23(28-16-20-9-10-21(24)18(2)15-20)27-12-11-22-26-13-14-29(22)17-19-7-5-4-6-8-19;/h4-10,13-15H,3,11-12,16-17H2,1-2H3,(H2,25,27,28);1H.
What are the key properties of 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide?
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 521.42 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111853967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).