3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

C17H27F3IN3O2 — CID 111273666

IUPAC3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC(F)(F)F)N(C)CCOc1ccccc1.I
InChIInChI=1S/C17H26F3N3O2.HI/c1-3-21-16(22-10-7-12-24-14-17(18,19)20)23(2)11-13-25-15-8-5-4-6-9-15;/h4-6,8-9H,3,7,10-14H2,1-2H3,(H,21,22);1H
InChIKeyRLMCKZBEEKIRQL-UHFFFAOYSA-N
MW489.32 g/mol
LogP3.55
Rot. Bonds10

About 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (PubChem CID 111273666) has the molecular formula C17H27F3IN3O2 and a molecular weight of 489.32 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
PubChem CID111273666
Molecular FormulaC17H27F3IN3O2
Molecular Weight489.32 g/mol
Exact Mass489.11
IUPAC Name3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC(F)(F)F)N(C)CCOc1ccccc1.I
InChIInChI=1S/C17H26F3N3O2.HI/c1-3-21-16(22-10-7-12-24-14-17(18,19)20)23(2)11-13-25-15-8-5-4-6-9-15;/h4-6,8-9H,3,7,10-14H2,1-2H3,(H,21,22);1H
InChIKeyRLMCKZBEEKIRQL-UHFFFAOYSA-N
XLogP3.55
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.32
LogP ≤ 53.55
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'}

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Related Compounds

3-ethyl-2-[3-(2-methoxyethoxy)propyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273444
2-[4-(diethylamino)butyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274082
3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273436
2-(2-ethoxyethyl)-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine
CID 111274021
3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]-1-(2-phenoxyethyl)guanidine
CID 111273245
3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]-N,N-dimethylpropanamide
CID 111273993
1-butyl-3-ethyl-1-methyl-2-(2-phenoxyethyl)guanidine
CID 111159005
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111513962
3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274520
methyl 3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanoate
CID 111274251
3-ethyl-2-[2-(ethylsulfonylamino)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273808
2-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-1-methyl-1-(2-phenoxyethyl)guanidine
CID 111274485

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (CID 111273666) is 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC(F)(F)F)N(C)CCOc1ccccc1.I.
What is the InChIKey of 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The InChIKey is RLMCKZBEEKIRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N3O2.HI/c1-3-21-16(22-10-7-12-24-14-17(18,19)20)23(2)11-13-25-15-8-5-4-6-9-15;/h4-6,8-9H,3,7,10-14H2,1-2H3,(H,21,22);1H.
What are the key properties of 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide has a molecular weight of 489.32 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111273666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).