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

C20H25F3IN3O2 — CID 111268506

IUPAC1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCC(O)c1ccc(OC)cc1.I
InChIInChI=1S/C20H24F3N3O2.HI/c1-3-24-19(25-12-14-5-4-6-16(11-14)20(21,22)23)26-13-18(27)15-7-9-17(28-2)10-8-15;/h4-11,18,27H,3,12-13H2,1-2H3,(H2,24,25,26);1H
InChIKeySVDWBBAPDRSVQY-UHFFFAOYSA-N
MW523.34 g/mol
LogP4.12
Rot. Bonds7

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

1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111268506) has the molecular formula C20H25F3IN3O2 and a molecular weight of 523.34 g/mol. Its IUPAC name is 1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111268506
Molecular FormulaC20H25F3IN3O2
Molecular Weight523.34 g/mol
Exact Mass523.09
IUPAC Name1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCC(O)c1ccc(OC)cc1.I
InChIInChI=1S/C20H24F3N3O2.HI/c1-3-24-19(25-12-14-5-4-6-16(11-14)20(21,22)23)26-13-18(27)15-7-9-17(28-2)10-8-15;/h4-11,18,27H,3,12-13H2,1-2H3,(H2,24,25,26);1H
InChIKeySVDWBBAPDRSVQY-UHFFFAOYSA-N
XLogP4.12
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.34
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420924
1-ethyl-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111251300
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111757375
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
CID 111998001
N-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111267325
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111998953
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111183298
1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111999466
1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420569
2-benzyl-1-ethyl-3-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide
CID 110952493
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249591
2-[(3-bromophenyl)methyl]-1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109494757

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111268506) is 1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCC(O)c1ccc(OC)cc1.I.
What is the InChIKey of 1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is SVDWBBAPDRSVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O2.HI/c1-3-24-19(25-12-14-5-4-6-16(11-14)20(21,22)23)26-13-18(27)15-7-9-17(28-2)10-8-15;/h4-11,18,27H,3,12-13H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 523.34 g/mol, XLogP of 4.12, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111268506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).