1-(3-ethoxypropyl)-2-methyl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine

C16H24F3N3O2 — CID 111782682

IUPAC1-(3-ethoxypropyl)-2-methyl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
SMILESCCOCCCN/C(=N\C)NCCOc1ccccc1C(F)(F)F
InChIInChI=1S/C16H24F3N3O2/c1-3-23-11-6-9-21-15(20-2)22-10-12-24-14-8-5-4-7-13(14)16(17,18)19/h4-5,7-8H,3,6,9-12H2,1-2H3,(H2,20,21,22)
InChIKeyPGGJWANOJKDXSQ-UHFFFAOYSA-N
MW347.38 g/mol
LogP2.68
Rot. Bonds9

About 1-(3-ethoxypropyl)-2-methyl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine

1-(3-ethoxypropyl)-2-methyl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine (PubChem CID 111782682) has the molecular formula C16H24F3N3O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-methyl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-2-methyl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
PubChem CID111782682
Molecular FormulaC16H24F3N3O2
Molecular Weight347.38 g/mol
Exact Mass347.18
IUPAC Name1-(3-ethoxypropyl)-2-methyl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
SMILESCCOCCCN/C(=N\C)NCCOc1ccccc1C(F)(F)F
InChIInChI=1S/C16H24F3N3O2/c1-3-23-11-6-9-21-15(20-2)22-10-12-24-14-8-5-4-7-13(14)16(17,18)19/h4-5,7-8H,3,6,9-12H2,1-2H3,(H2,20,21,22)
InChIKeyPGGJWANOJKDXSQ-UHFFFAOYSA-N
XLogP2.68
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
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'}

Analyze 1-(3-ethoxypropyl)-2-methyl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine 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-(3-ethoxypropyl)-2-methyl-3-[2-(2-phenylphenoxy)ethyl]guanidine
CID 111221827
1-(3-ethoxypropyl)-2-methyl-3-[3-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111782631
1-(3-ethoxypropyl)-2-methyl-3-(2-naphthalen-1-yloxyethyl)guanidine;hydroiodide
CID 111224040
2-methyl-1-propan-2-yl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine
CID 111780519
1-(3-ethoxypropyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111223236
1-(3-ethoxypropyl)-2-methyl-3-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
CID 111222465
ethyl 4-[[N'-methyl-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111785169
2-methyl-1-(2-phenoxyethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111004904
1-(4-ethoxybutyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848436
1-(2-ethoxyethyl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111222736
1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111787284
1-(2-ethoxyethyl)-3-[3-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111896666

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-methyl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-2-methyl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine (CID 111782682) is 1-(3-ethoxypropyl)-2-methyl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-2-methyl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-2-methyl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine is CCOCCCN/C(=N\C)NCCOc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(3-ethoxypropyl)-2-methyl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine?
The InChIKey is PGGJWANOJKDXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O2/c1-3-23-11-6-9-21-15(20-2)22-10-12-24-14-8-5-4-7-13(14)16(17,18)19/h4-5,7-8H,3,6,9-12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(3-ethoxypropyl)-2-methyl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine?
1-(3-ethoxypropyl)-2-methyl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine has a molecular weight of 347.38 g/mol, XLogP of 2.68, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-2-methyl-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]guanidine is sourced from PubChem (CID 111782682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).