2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

C19H24F3IN4O2 — CID 111027305

IUPAC2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESCOc1ccc(C(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)N(C)C)cc1.I
InChIInChI=1S/C19H23F3N4O2.HI/c1-26(2)17(13-4-8-15(27-3)9-5-13)12-24-18(23)25-14-6-10-16(11-7-14)28-19(20,21)22;/h4-11,17H,12H2,1-3H3,(H3,23,24,25);1H
InChIKeyXODSALLHSRUYLR-UHFFFAOYSA-N
MW524.33 g/mol
LogP4.24
Rot. Bonds7

About 2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (PubChem CID 111027305) has the molecular formula C19H24F3IN4O2 and a molecular weight of 524.33 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
PubChem CID111027305
Molecular FormulaC19H24F3IN4O2
Molecular Weight524.33 g/mol
Exact Mass524.09
IUPAC Name2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESCOc1ccc(C(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)N(C)C)cc1.I
InChIInChI=1S/C19H23F3N4O2.HI/c1-26(2)17(13-4-8-15(27-3)9-5-13)12-24-18(23)25-14-6-10-16(11-7-14)28-19(20,21)22;/h4-11,17H,12H2,1-3H3,(H3,23,24,25);1H
InChIKeyXODSALLHSRUYLR-UHFFFAOYSA-N
XLogP4.24
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.33
LogP ≤ 54.24
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-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111027269
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111056519
2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111091128
2-[2-(dimethylamino)-2-phenylethyl]-1-(4-methoxyphenyl)guanidine
CID 111026174
2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111029305
2-(2-methylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 62378706
2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(4-methoxyphenyl)guanidine
CID 111028142
2-[3-(4-methoxyphenyl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111075901
2-[2-(2-methoxyphenoxy)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111820568
1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800799
2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111023893
2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111030435

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (CID 111027305) is 2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is COc1ccc(C(C/N=C(\N)Nc2ccc(OC(F)(F)F)cc2)N(C)C)cc1.I.
What is the InChIKey of 2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The InChIKey is XODSALLHSRUYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O2.HI/c1-26(2)17(13-4-8-15(27-3)9-5-13)12-24-18(23)25-14-6-10-16(11-7-14)28-19(20,21)22;/h4-11,17H,12H2,1-3H3,(H3,23,24,25);1H.
What are the key properties of 2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide has a molecular weight of 524.33 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 111027305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).