1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C17H25F3IN3O — CID 111420688

IUPAC1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCCC1CCCO1.I
InChIInChI=1S/C17H24F3N3O.HI/c1-2-21-16(22-10-9-15-4-3-11-24-15)23-12-13-5-7-14(8-6-13)17(18,19)20;/h5-8,15H,2-4,9-12H2,1H3,(H2,21,22,23);1H
InChIKeyMMLONJWAZWSCMB-UHFFFAOYSA-N
MW471.31 g/mol
LogP3.95
Rot. Bonds6

About 1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111420688) has the molecular formula C17H25F3IN3O and a molecular weight of 471.31 g/mol. Its IUPAC name is 1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111420688
Molecular FormulaC17H25F3IN3O
Molecular Weight471.31 g/mol
Exact Mass471.10
IUPAC Name1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCCC1CCCO1.I
InChIInChI=1S/C17H24F3N3O.HI/c1-2-21-16(22-10-9-15-4-3-11-24-15)23-12-13-5-7-14(8-6-13)17(18,19)20;/h5-8,15H,2-4,9-12H2,1H3,(H2,21,22,23);1H
InChIKeyMMLONJWAZWSCMB-UHFFFAOYSA-N
XLogP3.95
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.31
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]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-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857662
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111847014
1-(2-cyclopropylethyl)-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111604703
1-ethyl-3-(oxolan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111139862
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111901640
1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111137305
1-cyclopentyl-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110990048
N-ethyl-4-[[[ethylamino-(oxolan-2-ylmethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111137528
1-ethyl-3-[2-(oxolan-2-ylmethoxy)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111783681
N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111420027
N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111420471
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295552

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111420688) is 1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCCC1CCCO1.I.
What is the InChIKey of 1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is MMLONJWAZWSCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O.HI/c1-2-21-16(22-10-9-15-4-3-11-24-15)23-12-13-5-7-14(8-6-13)17(18,19)20;/h5-8,15H,2-4,9-12H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 471.31 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111420688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).