2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide

C19H24F3IN4O — CID 111599057

IUPAC2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
SMILESCN(CCC/N=C(\N)Nc1cccc(Oc2ccccc2)c1)CC(F)(F)F.I
InChIInChI=1S/C19H23F3N4O.HI/c1-26(14-19(20,21)22)12-6-11-24-18(23)25-15-7-5-10-17(13-15)27-16-8-3-2-4-9-16;/h2-5,7-10,13H,6,11-12,14H2,1H3,(H3,23,24,25);1H
InChIKeyJOGXDCWTKBCDAF-UHFFFAOYSA-N
MW508.33 g/mol
LogP4.71
Rot. Bonds8

About 2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide

2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide (PubChem CID 111599057) has the molecular formula C19H24F3IN4O and a molecular weight of 508.33 g/mol. Its IUPAC name is 2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
PubChem CID111599057
Molecular FormulaC19H24F3IN4O
Molecular Weight508.33 g/mol
Exact Mass508.09
IUPAC Name2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
SMILESCN(CCC/N=C(\N)Nc1cccc(Oc2ccccc2)c1)CC(F)(F)F.I
InChIInChI=1S/C19H23F3N4O.HI/c1-26(14-19(20,21)22)12-6-11-24-18(23)25-15-7-5-10-17(13-15)27-16-8-3-2-4-9-16;/h2-5,7-10,13H,6,11-12,14H2,1H3,(H3,23,24,25);1H
InChIKeyJOGXDCWTKBCDAF-UHFFFAOYSA-N
XLogP4.71
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.33
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(3-methylphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111066442
1-(3,4-dimethoxyphenyl)-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111066486
2-ethyl-1-(3-phenoxyphenyl)guanidine
CID 55068736
tert-butyl N-[3-[[amino-(3-phenoxyanilino)methylidene]amino]propyl]carbamate
CID 111598244
1-(3-phenoxyphenyl)-2-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111598315
1-(3-phenoxyphenyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 111600133
2-[3-(2-oxopyrrolidin-1-yl)propyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111597433
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111597801
2-methyl-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 110912668
1-(3-phenoxyphenyl)-2-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111600134
2-(2-ethyl-2-hydroxybutyl)-1-(3-phenoxyphenyl)guanidine
CID 111599830
2-(2-hydroxy-2-phenylpropyl)-1-(3-phenoxyphenyl)guanidine
CID 111823533

Frequently Asked Questions

What is the IUPAC name of 2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide (CID 111599057) is 2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide is CN(CCC/N=C(\N)Nc1cccc(Oc2ccccc2)c1)CC(F)(F)F.I.
What is the InChIKey of 2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
The InChIKey is JOGXDCWTKBCDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O.HI/c1-26(14-19(20,21)22)12-6-11-24-18(23)25-15-7-5-10-17(13-15)27-16-8-3-2-4-9-16;/h2-5,7-10,13H,6,11-12,14H2,1H3,(H3,23,24,25);1H.
What are the key properties of 2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide?
2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide has a molecular weight of 508.33 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111599057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).