1-(3-propan-2-ylphenyl)-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide

C18H23F3IN5 — CID 111073182

IUPAC1-(3-propan-2-ylphenyl)-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/CCNc2ncccc2C(F)(F)F)c1.I
InChIInChI=1S/C18H22F3N5.HI/c1-12(2)13-5-3-6-14(11-13)26-17(22)25-10-9-24-16-15(18(19,20)21)7-4-8-23-16;/h3-8,11-12H,9-10H2,1-2H3,(H,23,24)(H3,22,25,26);1H
InChIKeyDFYWQICFJIQPSX-UHFFFAOYSA-N
MW493.32 g/mol
LogP4.68
Rot. Bonds6

About 1-(3-propan-2-ylphenyl)-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide

1-(3-propan-2-ylphenyl)-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide (PubChem CID 111073182) has the molecular formula C18H23F3IN5 and a molecular weight of 493.32 g/mol. Its IUPAC name is 1-(3-propan-2-ylphenyl)-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-propan-2-ylphenyl)-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
PubChem CID111073182
Molecular FormulaC18H23F3IN5
Molecular Weight493.32 g/mol
Exact Mass493.10
IUPAC Name1-(3-propan-2-ylphenyl)-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
SMILESCC(C)c1cccc(N/C(N)=N/CCNc2ncccc2C(F)(F)F)c1.I
InChIInChI=1S/C18H22F3N5.HI/c1-12(2)13-5-3-6-14(11-13)26-17(22)25-10-9-24-16-15(18(19,20)21)7-4-8-23-16;/h3-8,11-12H,9-10H2,1-2H3,(H,23,24)(H3,22,25,26);1H
InChIKeyDFYWQICFJIQPSX-UHFFFAOYSA-N
XLogP4.68
TPSA75.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.32
LogP ≤ 54.68
H-Bond Donors ≤ 53
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-(3,5-dimethylphenyl)-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111073144
1-(3-propan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111800872
1-butan-2-yl-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 110920589
1-(3-propan-2-ylphenyl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111050401
1-(3-propan-2-ylphenyl)-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111089630
1-(3-propan-2-ylphenyl)-2-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]guanidine
CID 122099159
1-(3-propan-2-ylphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111046696
2-(2-cyclopropylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111814614
2-(2-tert-butylsulfinylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111811440
3-[[amino-(3-propan-2-ylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111068232
2-[2-(2-methoxyethoxy)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111069303
methyl 3-[[amino-(3-propan-2-ylanilino)methylidene]amino]propanoate
CID 111063925

Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-ylphenyl)-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-propan-2-ylphenyl)-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide (CID 111073182) is 1-(3-propan-2-ylphenyl)-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-propan-2-ylphenyl)-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-propan-2-ylphenyl)-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide is CC(C)c1cccc(N/C(N)=N/CCNc2ncccc2C(F)(F)F)c1.I.
What is the InChIKey of 1-(3-propan-2-ylphenyl)-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide?
The InChIKey is DFYWQICFJIQPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5.HI/c1-12(2)13-5-3-6-14(11-13)26-17(22)25-10-9-24-16-15(18(19,20)21)7-4-8-23-16;/h3-8,11-12H,9-10H2,1-2H3,(H,23,24)(H3,22,25,26);1H.
What are the key properties of 1-(3-propan-2-ylphenyl)-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide?
1-(3-propan-2-ylphenyl)-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide has a molecular weight of 493.32 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-ylphenyl)-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111073182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).