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

C16H27F3IN5O — CID 111223842

IUPAC2-(3-ethoxypropyl)-1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC)NCCNc1ncccc1C(F)(F)F.I
InChIInChI=1S/C16H26F3N5O.HI/c1-3-20-15(23-9-6-12-25-4-2)24-11-10-22-14-13(16(17,18)19)7-5-8-21-14;/h5,7-8H,3-4,6,9-12H2,1-2H3,(H,21,22)(H2,20,23,24);1H
InChIKeyGZJXEWMRUOQJHM-UHFFFAOYSA-N
MW489.32 g/mol
LogP3.11
Rot. Bonds10

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

2-(3-ethoxypropyl)-1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide (PubChem CID 111223842) has the molecular formula C16H27F3IN5O and a molecular weight of 489.32 g/mol. Its IUPAC name is 2-(3-ethoxypropyl)-1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-ethoxypropyl)-1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
PubChem CID111223842
Molecular FormulaC16H27F3IN5O
Molecular Weight489.32 g/mol
Exact Mass489.12
IUPAC Name2-(3-ethoxypropyl)-1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC)NCCNc1ncccc1C(F)(F)F.I
InChIInChI=1S/C16H26F3N5O.HI/c1-3-20-15(23-9-6-12-25-4-2)24-11-10-22-14-13(16(17,18)19)7-5-8-21-14;/h5,7-8H,3-4,6,9-12H2,1-2H3,(H,21,22)(H2,20,23,24);1H
InChIKeyGZJXEWMRUOQJHM-UHFFFAOYSA-N
XLogP3.11
TPSA70.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.32
LogP ≤ 53.11
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-ethyl-2-[2-[3-methoxypropyl(methyl)amino]ethyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111650669
2-benzyl-1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 110953064
1-ethyl-2-(2-thiophen-2-ylethyl)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 111350514
1-(3-butoxypropyl)-2-methyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111239266
1-ethyl-3-prop-2-ynyl-2-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine
CID 136921909
1-ethyl-2-(furan-2-ylmethyl)-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 110937755
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111534697
1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111787284
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide
CID 111850973
1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473320
ethyl 4-[[N-ethyl-N'-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329029
1-(2-ethoxyethyl)-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111894382

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropyl)-1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide?
The IUPAC name of 2-(3-ethoxypropyl)-1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide (CID 111223842) is 2-(3-ethoxypropyl)-1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(3-ethoxypropyl)-1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(3-ethoxypropyl)-1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC)NCCNc1ncccc1C(F)(F)F.I.
What is the InChIKey of 2-(3-ethoxypropyl)-1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide?
The InChIKey is GZJXEWMRUOQJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3N5O.HI/c1-3-20-15(23-9-6-12-25-4-2)24-11-10-22-14-13(16(17,18)19)7-5-8-21-14;/h5,7-8H,3-4,6,9-12H2,1-2H3,(H,21,22)(H2,20,23,24);1H.
What are the key properties of 2-(3-ethoxypropyl)-1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide?
2-(3-ethoxypropyl)-1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide has a molecular weight of 489.32 g/mol, XLogP of 3.11, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropyl)-1-ethyl-3-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111223842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).