2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C20H21F3IN5 — CID 111420412

IUPAC2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C(F)(F)F)cc1)NCc1ncc(-c2ccccc2)[nH]1.I
InChIInChI=1S/C20H20F3N5.HI/c1-24-19(26-11-14-7-9-16(10-8-14)20(21,22)23)27-13-18-25-12-17(28-18)15-5-3-2-4-6-15;/h2-10,12H,11,13H2,1H3,(H,25,28)(H2,24,26,27);1H
InChIKeyLIEUPPXQXIUFPU-UHFFFAOYSA-N
MW515.32 g/mol
LogP4.58
Rot. Bonds5

About 2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111420412) has the molecular formula C20H21F3IN5 and a molecular weight of 515.32 g/mol. Its IUPAC name is 2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111420412
Molecular FormulaC20H21F3IN5
Molecular Weight515.32 g/mol
Exact Mass515.08
IUPAC Name2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C(F)(F)F)cc1)NCc1ncc(-c2ccccc2)[nH]1.I
InChIInChI=1S/C20H20F3N5.HI/c1-24-19(26-11-14-7-9-16(10-8-14)20(21,22)23)27-13-18-25-12-17(28-18)15-5-3-2-4-6-15;/h2-10,12H,11,13H2,1H3,(H,25,28)(H2,24,26,27);1H
InChIKeyLIEUPPXQXIUFPU-UHFFFAOYSA-N
XLogP4.58
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.32
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[(4-fluorophenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111233212
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111182238
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111877888
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111948769
2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259956
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111266711
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111251420
1-(2-methoxyethyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 110942436
2-methyl-1-(2-methylsulfanylethyl)-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111344559
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111956368
2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349764
1-(3-ethoxypropyl)-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111224734

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111420412) is 2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(C(F)(F)F)cc1)NCc1ncc(-c2ccccc2)[nH]1.I.
What is the InChIKey of 2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is LIEUPPXQXIUFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5.HI/c1-24-19(26-11-14-7-9-16(10-8-14)20(21,22)23)27-13-18-25-12-17(28-18)15-5-3-2-4-6-15;/h2-10,12H,11,13H2,1H3,(H,25,28)(H2,24,26,27);1H.
What are the key properties of 2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 515.32 g/mol, XLogP of 4.58, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111420412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).