1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C18H21F3IN3O2 — CID 111798507

IUPAC1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C(F)(F)F)cc1)NCc1cc(OC)ccc1O.I
InChIInChI=1S/C18H20F3N3O2.HI/c1-22-17(24-11-13-9-15(26-2)7-8-16(13)25)23-10-12-3-5-14(6-4-12)18(19,20)21;/h3-9,25H,10-11H2,1-2H3,(H2,22,23,24);1H
InChIKeyPRLQTPBBJOTEOL-UHFFFAOYSA-N
MW495.28 g/mol
LogP3.90
Rot. Bonds5

About 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111798507) has the molecular formula C18H21F3IN3O2 and a molecular weight of 495.28 g/mol. Its IUPAC name is 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111798507
Molecular FormulaC18H21F3IN3O2
Molecular Weight495.28 g/mol
Exact Mass495.06
IUPAC Name1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C(F)(F)F)cc1)NCc1cc(OC)ccc1O.I
InChIInChI=1S/C18H20F3N3O2.HI/c1-22-17(24-11-13-9-15(26-2)7-8-16(13)25)23-10-12-3-5-14(6-4-12)18(19,20)21;/h3-9,25H,10-11H2,1-2H3,(H2,22,23,24);1H
InChIKeyPRLQTPBBJOTEOL-UHFFFAOYSA-N
XLogP3.90
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.28
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-hydroxy-5-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111792760
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111169337
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111794026
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-propylguanidine
CID 111794027
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111794818
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857864
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111787734
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111790341
1-(3-methoxypropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110973640
4-[[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875276
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111787711
2-methyl-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368230

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111798507) is 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(C(F)(F)F)cc1)NCc1cc(OC)ccc1O.I.
What is the InChIKey of 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is PRLQTPBBJOTEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2.HI/c1-22-17(24-11-13-9-15(26-2)7-8-16(13)25)23-10-12-3-5-14(6-4-12)18(19,20)21;/h3-9,25H,10-11H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 495.28 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-5-methoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111798507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).