1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide

C17H25F3IN3O2 — CID 109383239

IUPAC1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCOc1ccc(C(F)(F)F)cc1)N(C)CC1CCOC1.I
InChIInChI=1S/C17H24F3N3O2.HI/c1-21-16(23(2)11-13-7-9-24-12-13)22-8-10-25-15-5-3-14(4-6-15)17(18,19)20;/h3-6,13H,7-12H2,1-2H3,(H,21,22);1H
InChIKeyUKUOWYKKNQJTKG-UHFFFAOYSA-N
MW487.30 g/mol
LogP3.25
Rot. Bonds6

About 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide

1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide (PubChem CID 109383239) has the molecular formula C17H25F3IN3O2 and a molecular weight of 487.30 g/mol. Its IUPAC name is 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
PubChem CID109383239
Molecular FormulaC17H25F3IN3O2
Molecular Weight487.30 g/mol
Exact Mass487.09
IUPAC Name1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCOc1ccc(C(F)(F)F)cc1)N(C)CC1CCOC1.I
InChIInChI=1S/C17H24F3N3O2.HI/c1-21-16(23(2)11-13-7-9-24-12-13)22-8-10-25-15-5-3-14(4-6-15)17(18,19)20;/h3-6,13H,7-12H2,1-2H3,(H,21,22);1H
InChIKeyUKUOWYKKNQJTKG-UHFFFAOYSA-N
XLogP3.25
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.30
LogP ≤ 53.25
H-Bond Donors ≤ 51
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'}

Analyze 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide
CID 109383243
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 109382355
3-[2-(2-chlorophenoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382189
N-[3-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 109383131
1,2-dimethyl-3-(oxolan-3-ylmethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 86777647
3-(3-fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384464
3-[3-(4-methoxyphenyl)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383846
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 109381887
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 109385930
3-[2-[4-(4-methoxyphenoxy)phenyl]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109407511
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386506
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 109385253

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide (CID 109383239) is 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide is C/N=C(/NCCOc1ccc(C(F)(F)F)cc1)N(C)CC1CCOC1.I.
What is the InChIKey of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide?
The InChIKey is UKUOWYKKNQJTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O2.HI/c1-21-16(23(2)11-13-7-9-24-12-13)22-8-10-25-15-5-3-14(4-6-15)17(18,19)20;/h3-6,13H,7-12H2,1-2H3,(H,21,22);1H.
What are the key properties of 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide?
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide has a molecular weight of 487.30 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109383239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).