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

C15H25F3IN5O — CID 111063605

IUPAC1-(3-ethoxypropyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
SMILESCCOCCCN/C(N)=N/CCCNc1ccc(C(F)(F)F)cn1.I
InChIInChI=1S/C15H24F3N5O.HI/c1-2-24-10-4-9-22-14(19)21-8-3-7-20-13-6-5-12(11-23-13)15(16,17)18;/h5-6,11H,2-4,7-10H2,1H3,(H,20,23)(H3,19,21,22);1H
InChIKeyXBCMJKIDEUBRNW-UHFFFAOYSA-N
MW475.30 g/mol
LogP2.85
Rot. Bonds10

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

1-(3-ethoxypropyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide (PubChem CID 111063605) has the molecular formula C15H25F3IN5O and a molecular weight of 475.30 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
PubChem CID111063605
Molecular FormulaC15H25F3IN5O
Molecular Weight475.30 g/mol
Exact Mass475.11
IUPAC Name1-(3-ethoxypropyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
SMILESCCOCCCN/C(N)=N/CCCNc1ccc(C(F)(F)F)cn1.I
InChIInChI=1S/C15H24F3N5O.HI/c1-2-24-10-4-9-22-14(19)21-8-3-7-20-13-6-5-12(11-23-13)15(16,17)18;/h5-6,11H,2-4,7-10H2,1H3,(H,20,23)(H3,19,21,22);1H
InChIKeyXBCMJKIDEUBRNW-UHFFFAOYSA-N
XLogP2.85
TPSA84.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.30
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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
1-cyclopropyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 75418159
2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
CID 47083315
1-(3,5-dimethylphenyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 111063593
1,1,3,3-tetramethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 111063615
1-(3-methoxypropyl)-2-methyl-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 110974588
N-(3-methoxypropyl)-5-(trifluoromethyl)pyridin-2-amine
CID 2988986
1-[2-(2-tert-butylphenoxy)ethyl]-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111807659
1-butan-2-yl-3-ethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
CID 110944262
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide
CID 111606194
2-[3-(2,6-dimethylphenoxy)propyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111079696
2-(3-ethoxypropyl)-1-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111036221

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide (CID 111063605) is 1-(3-ethoxypropyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide is CCOCCCN/C(N)=N/CCCNc1ccc(C(F)(F)F)cn1.I.
What is the InChIKey of 1-(3-ethoxypropyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide?
The InChIKey is XBCMJKIDEUBRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3N5O.HI/c1-2-24-10-4-9-22-14(19)21-8-3-7-20-13-6-5-12(11-23-13)15(16,17)18;/h5-6,11H,2-4,7-10H2,1H3,(H,20,23)(H3,19,21,22);1H.
What are the key properties of 1-(3-ethoxypropyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide?
1-(3-ethoxypropyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide has a molecular weight of 475.30 g/mol, XLogP of 2.85, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111063605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).