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

C19H23F3IN3O — CID 111339338

IUPAC1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1OC)NCc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C19H22F3N3O.HI/c1-23-18(24-12-11-15-5-3-4-6-17(15)26-2)25-13-14-7-9-16(10-8-14)19(20,21)22;/h3-10H,11-13H2,1-2H3,(H2,23,24,25);1H
InChIKeyXZTRYZAVTDZSQZ-UHFFFAOYSA-N
MW493.31 g/mol
LogP4.24
Rot. Bonds6

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

1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111339338) has the molecular formula C19H23F3IN3O and a molecular weight of 493.31 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111339338
Molecular FormulaC19H23F3IN3O
Molecular Weight493.31 g/mol
Exact Mass493.08
IUPAC Name1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1OC)NCc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C19H22F3N3O.HI/c1-23-18(24-12-11-15-5-3-4-6-17(15)26-2)25-13-14-7-9-16(10-8-14)19(20,21)22;/h3-10H,11-13H2,1-2H3,(H2,23,24,25);1H
InChIKeyXZTRYZAVTDZSQZ-UHFFFAOYSA-N
XLogP4.24
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.31
LogP ≤ 54.24
H-Bond Donors ≤ 52
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-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268488
1-[2-[(2-methoxyphenyl)methoxy]ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 109403499
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295562
1-[2-(4-fluorophenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111230762
1-[(3-methoxy-4-methylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111338937
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111338717
1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111340878
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111169337
1-[[4-(diethylaminomethyl)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340529
1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295846
N,N-diethyl-4-[[[N-[2-(2-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111340832
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134970

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111339338) is 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCc1ccccc1OC)NCc1ccc(C(F)(F)F)cc1.I.
What is the InChIKey of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is XZTRYZAVTDZSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O.HI/c1-23-18(24-12-11-15-5-3-4-6-17(15)26-2)25-13-14-7-9-16(10-8-14)19(20,21)22;/h3-10H,11-13H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 493.31 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111339338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).