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

C21H25FIN5 — CID 111847024

IUPAC1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCc1ccccc1-n1ccnc1.I
InChIInChI=1S/C21H24FN5.HI/c1-3-24-21(25-13-17-9-8-16(2)19(22)12-17)26-14-18-6-4-5-7-20(18)27-11-10-23-15-27;/h4-12,15H,3,13-14H2,1-2H3,(H2,24,25,26);1H
InChIKeyCVRUTEIOBMPCIC-UHFFFAOYSA-N
MW493.37 g/mol
LogP4.19
Rot. Bonds6

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

1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111847024) has the molecular formula C21H25FIN5 and a molecular weight of 493.37 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID111847024
Molecular FormulaC21H25FIN5
Molecular Weight493.37 g/mol
Exact Mass493.11
IUPAC Name1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCc1ccccc1-n1ccnc1.I
InChIInChI=1S/C21H24FN5.HI/c1-3-24-21(25-13-17-9-8-16(2)19(22)12-17)26-14-18-6-4-5-7-20(18)27-11-10-23-15-27;/h4-12,15H,3,13-14H2,1-2H3,(H2,24,25,26);1H
InChIKeyCVRUTEIOBMPCIC-UHFFFAOYSA-N
XLogP4.19
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.37
LogP ≤ 54.19
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-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216258
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111266846
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-pentylguanidine;hydroiodide
CID 111129985
1-benzyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 110954610
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(2-imidazol-1-ylphenyl)methyl]guanidine
CID 109444615
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-methylpropyl)guanidine
CID 111180375
1-tert-butyl-3-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 110967209
1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
CID 111868088
1-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266772
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359195
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191443
1-ethyl-2-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111864605

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide (CID 111847024) is 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)c(F)c1)NCc1ccccc1-n1ccnc1.I.
What is the InChIKey of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is CVRUTEIOBMPCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5.HI/c1-3-24-21(25-13-17-9-8-16(2)19(22)12-17)26-14-18-6-4-5-7-20(18)27-11-10-23-15-27;/h4-12,15H,3,13-14H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 493.37 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111847024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).