2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

C20H21F3IN5O — CID 111052924

IUPAC2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESCc1nccn1Cc1cccc(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)c1.I
InChIInChI=1S/C20H20F3N5O.HI/c1-14-25-9-10-28(14)13-16-4-2-3-15(11-16)12-26-19(24)27-17-5-7-18(8-6-17)29-20(21,22)23;/h2-11H,12-13H2,1H3,(H3,24,26,27);1H
InChIKeyTZRXOEGRTDFPEH-UHFFFAOYSA-N
MW531.32 g/mol
LogP4.68
Rot. Bonds6

About 2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (PubChem CID 111052924) has the molecular formula C20H21F3IN5O and a molecular weight of 531.32 g/mol. Its IUPAC name is 2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
PubChem CID111052924
Molecular FormulaC20H21F3IN5O
Molecular Weight531.32 g/mol
Exact Mass531.07
IUPAC Name2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESCc1nccn1Cc1cccc(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)c1.I
InChIInChI=1S/C20H20F3N5O.HI/c1-14-25-9-10-28(14)13-16-4-2-3-15(11-16)12-26-19(24)27-17-5-7-18(8-6-17)29-20(21,22)23;/h2-11H,12-13H2,1H3,(H3,24,26,27);1H
InChIKeyTZRXOEGRTDFPEH-UHFFFAOYSA-N
XLogP4.68
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.32
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111046277
2-[4-(2-methylimidazol-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111817871
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111064461
1-[4-(trifluoromethoxy)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111026709
3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111058728
2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111052962
2-[(3-methoxy-4-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111079128
1-hexyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111052907
2-[(4-methoxy-3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111095732
1-[[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111803813
2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111817069
2-[[3-[[[amino-(4-methoxyanilino)methylidene]amino]methyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 110062228

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The IUPAC name of 2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (CID 111052924) is 2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is Cc1nccn1Cc1cccc(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)c1.I.
What is the InChIKey of 2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The InChIKey is TZRXOEGRTDFPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O.HI/c1-14-25-9-10-28(14)13-16-4-2-3-15(11-16)12-26-19(24)27-17-5-7-18(8-6-17)29-20(21,22)23;/h2-11H,12-13H2,1H3,(H3,24,26,27);1H.
What are the key properties of 2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide has a molecular weight of 531.32 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 111052924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).