1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide

C18H29F3IN3O3 — CID 111787284

IUPAC1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCCOC)NCCOc1ccccc1C(F)(F)F.I
InChIInChI=1S/C18H28F3N3O3.HI/c1-3-22-17(23-9-6-11-26-14-13-25-2)24-10-12-27-16-8-5-4-7-15(16)18(19,20)21;/h4-5,7-8H,3,6,9-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyKAKYNJJXZJRJJO-UHFFFAOYSA-N
MW519.35 g/mol
LogP3.31
Rot. Bonds12

About 1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide

1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide (PubChem CID 111787284) has the molecular formula C18H29F3IN3O3 and a molecular weight of 519.35 g/mol. Its IUPAC name is 1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
PubChem CID111787284
Molecular FormulaC18H29F3IN3O3
Molecular Weight519.35 g/mol
Exact Mass519.12
IUPAC Name1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCCOC)NCCOc1ccccc1C(F)(F)F.I
InChIInChI=1S/C18H28F3N3O3.HI/c1-3-22-17(23-9-6-11-26-14-13-25-2)24-10-12-27-16-8-5-4-7-15(16)18(19,20)21;/h4-5,7-8H,3,6,9-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyKAKYNJJXZJRJJO-UHFFFAOYSA-N
XLogP3.31
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.35
LogP ≤ 53.31
H-Bond Donors ≤ 52
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-(3-methoxypropyl)-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111548019
1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111787269
1-ethyl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 109473715
1-[2-(2,6-dimethylphenoxy)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111404214
1-ethyl-2-(3-methoxypropyl)-3-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide
CID 110974096
N-[2-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111404770
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111404627
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(3-phenoxypropyl)guanidine
CID 111418357
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111361692
1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 111547865
1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-(2-pyridin-3-yloxyethyl)guanidine
CID 111840133
1,3-diethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 110926989

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide (CID 111787284) is 1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide is CCN/C(=N\CCCOCCOC)NCCOc1ccccc1C(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide?
The InChIKey is KAKYNJJXZJRJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N3O3.HI/c1-3-22-17(23-9-6-11-26-14-13-25-2)24-10-12-27-16-8-5-4-7-15(16)18(19,20)21;/h4-5,7-8H,3,6,9-14H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide?
1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide has a molecular weight of 519.35 g/mol, XLogP of 3.31, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111787284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).