1-(3-ethoxypropyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

C15H22F4IN3O — CID 111223236

IUPAC1-(3-ethoxypropyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCc1ccc(F)cc1C(F)(F)F.I
InChIInChI=1S/C15H21F4N3O.HI/c1-3-23-8-4-7-21-14(20-2)22-10-11-5-6-12(16)9-13(11)15(17,18)19;/h5-6,9H,3-4,7-8,10H2,1-2H3,(H2,20,21,22);1H
InChIKeyQWDGJOATBPPZFO-UHFFFAOYSA-N
MW463.26 g/mol
LogP3.55
Rot. Bonds7

About 1-(3-ethoxypropyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

1-(3-ethoxypropyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111223236) has the molecular formula C15H22F4IN3O and a molecular weight of 463.26 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111223236
Molecular FormulaC15H22F4IN3O
Molecular Weight463.26 g/mol
Exact Mass463.07
IUPAC Name1-(3-ethoxypropyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCc1ccc(F)cc1C(F)(F)F.I
InChIInChI=1S/C15H21F4N3O.HI/c1-3-23-8-4-7-21-14(20-2)22-10-11-5-6-12(16)9-13(11)15(17,18)19;/h5-6,9H,3-4,7-8,10H2,1-2H3,(H2,20,21,22);1H
InChIKeyQWDGJOATBPPZFO-UHFFFAOYSA-N
XLogP3.55
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.26
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3-ethoxypropyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;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-ethoxyethyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889647
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400716
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111890195
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407594
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642286
1-[3-(diethylamino)propyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889247
1-[7-(dimethylamino)heptyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889979
methyl 6-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]hexanoate
CID 111889221
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111650761
N-cyclopropyl-4-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111889822
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368146
1-[3-(benzenesulfonyl)propyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111889572

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 111223236) is 1-(3-ethoxypropyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is CCOCCCN/C(=N\C)NCc1ccc(F)cc1C(F)(F)F.I.
What is the InChIKey of 1-(3-ethoxypropyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is QWDGJOATBPPZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F4N3O.HI/c1-3-23-8-4-7-21-14(20-2)22-10-11-5-6-12(16)9-13(11)15(17,18)19;/h5-6,9H,3-4,7-8,10H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-(3-ethoxypropyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
1-(3-ethoxypropyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 463.26 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111223236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).