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

C20H25F3IN3O3 — CID 111295846

IUPAC1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(C(F)(F)F)cc1)NCc1cc(OC)c(O)c(OC)c1.I
InChIInChI=1S/C20H24F3N3O3.HI/c1-24-19(25-9-8-13-4-6-15(7-5-13)20(21,22)23)26-12-14-10-16(28-2)18(27)17(11-14)29-3;/h4-7,10-11,27H,8-9,12H2,1-3H3,(H2,24,25,26);1H
InChIKeyLBCKVQWLVWPGSR-UHFFFAOYSA-N
MW539.34 g/mol
LogP3.95
Rot. Bonds7

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

1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 111295846) has the molecular formula C20H25F3IN3O3 and a molecular weight of 539.34 g/mol. Its IUPAC name is 1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
PubChem CID111295846
Molecular FormulaC20H25F3IN3O3
Molecular Weight539.34 g/mol
Exact Mass539.09
IUPAC Name1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(C(F)(F)F)cc1)NCc1cc(OC)c(O)c(OC)c1.I
InChIInChI=1S/C20H24F3N3O3.HI/c1-24-19(25-9-8-13-4-6-15(7-5-13)20(21,22)23)26-12-14-10-16(28-2)18(27)17(11-14)29-3;/h4-7,10-11,27H,8-9,12H2,1-3H3,(H2,24,25,26);1H
InChIKeyLBCKVQWLVWPGSR-UHFFFAOYSA-N
XLogP3.95
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.34
LogP ≤ 53.95
H-Bond Donors ≤ 53
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'}

Analyze 1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111169337
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111339338
1-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295562
2-methyl-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377039
1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111199884
4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111295390
N-ethyl-4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111295186
1-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine
CID 109464778
1-(3-methoxypropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110973640
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295849
1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111194054
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111793801

Frequently Asked Questions

What is the IUPAC name of 1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (CID 111295846) is 1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is C/N=C(\NCCc1ccc(C(F)(F)F)cc1)NCc1cc(OC)c(O)c(OC)c1.I.
What is the InChIKey of 1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The InChIKey is LBCKVQWLVWPGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O3.HI/c1-24-19(25-9-8-13-4-6-15(7-5-13)20(21,22)23)26-12-14-10-16(28-2)18(27)17(11-14)29-3;/h4-7,10-11,27H,8-9,12H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 539.34 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111295846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).