1-(3,5-dimethylphenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide

C18H23F3IN5 — CID 111063593

IUPAC1-(3,5-dimethylphenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CCCNc2ccc(C(F)(F)F)cn2)c1.I
InChIInChI=1S/C18H22F3N5.HI/c1-12-8-13(2)10-15(9-12)26-17(22)24-7-3-6-23-16-5-4-14(11-25-16)18(19,20)21;/h4-5,8-11H,3,6-7H2,1-2H3,(H,23,25)(H3,22,24,26);1H
InChIKeyCILGAXWIRUGONQ-UHFFFAOYSA-N
MW493.32 g/mol
LogP4.56
Rot. Bonds6

About 1-(3,5-dimethylphenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide

1-(3,5-dimethylphenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide (PubChem CID 111063593) has the molecular formula C18H23F3IN5 and a molecular weight of 493.32 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
PubChem CID111063593
Molecular FormulaC18H23F3IN5
Molecular Weight493.32 g/mol
Exact Mass493.10
IUPAC Name1-(3,5-dimethylphenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CCCNc2ccc(C(F)(F)F)cn2)c1.I
InChIInChI=1S/C18H22F3N5.HI/c1-12-8-13(2)10-15(9-12)26-17(22)24-7-3-6-23-16-5-4-14(11-25-16)18(19,20)21;/h4-5,8-11H,3,6-7H2,1-2H3,(H,23,25)(H3,22,24,26);1H
InChIKeyCILGAXWIRUGONQ-UHFFFAOYSA-N
XLogP4.56
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 ≤ 54.56
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-tert-butyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 111063597
2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
CID 47083315
1-cyclopropyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 75418159
1-(3-ethoxypropyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 111063605
1,1,3,3-tetramethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 111063615
1-(3,5-dimethylphenyl)-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111073144
5-[[5-(trifluoromethyl)-2-pyridinyl]amino]pentanamide
CID 114162427
1-(3,5-dimethylphenyl)-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111823168
1-butan-2-yl-3-ethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
CID 110944262
N-(4-chlorobutyl)-5-(trifluoromethyl)pyridin-2-amine
CID 106845031
1-(3,5-dimethylphenyl)-2-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
CID 111093466
N-(3-methoxypropyl)-5-(trifluoromethyl)pyridin-2-amine
CID 2988986

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide (CID 111063593) is 1-(3,5-dimethylphenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide is Cc1cc(C)cc(N/C(N)=N/CCCNc2ccc(C(F)(F)F)cn2)c1.I.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide?
The InChIKey is CILGAXWIRUGONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5.HI/c1-12-8-13(2)10-15(9-12)26-17(22)24-7-3-6-23-16-5-4-14(11-25-16)18(19,20)21;/h4-5,8-11H,3,6-7H2,1-2H3,(H,23,25)(H3,22,24,26);1H.
What are the key properties of 1-(3,5-dimethylphenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide?
1-(3,5-dimethylphenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide has a molecular weight of 493.32 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111063593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).