1-ethyl-2-(2-phenoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

C17H26F3IN4O — CID 111005110

IUPAC1-ethyl-2-(2-phenoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESCCN/C(=N\CCOc1ccccc1)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C17H25F3N4O.HI/c1-2-21-16(22-9-11-25-15-6-4-3-5-7-15)23-14-8-10-24(12-14)13-17(18,19)20;/h3-7,14H,2,8-13H2,1H3,(H2,21,22,23);1H
InChIKeyAUTAYXXZXFKGML-UHFFFAOYSA-N
MW486.32 g/mol
LogP2.88
Rot. Bonds7

About 1-ethyl-2-(2-phenoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

1-ethyl-2-(2-phenoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111005110) has the molecular formula C17H26F3IN4O and a molecular weight of 486.32 g/mol. Its IUPAC name is 1-ethyl-2-(2-phenoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-phenoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
PubChem CID111005110
Molecular FormulaC17H26F3IN4O
Molecular Weight486.32 g/mol
Exact Mass486.11
IUPAC Name1-ethyl-2-(2-phenoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESCCN/C(=N\CCOc1ccccc1)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C17H25F3N4O.HI/c1-2-21-16(22-9-11-25-15-6-4-3-5-7-15)23-14-8-10-24(12-14)13-17(18,19)20;/h3-7,14H,2,8-13H2,1H3,(H2,21,22,23);1H
InChIKeyAUTAYXXZXFKGML-UHFFFAOYSA-N
XLogP2.88
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.32
LogP ≤ 52.88
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 109417005
1-ethyl-2-[3-(2-phenylethoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915177
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914677
1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-(3,3,3-trifluoropropyl)guanidine
CID 111993889
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111994194
1-ethyl-2-[2-(2-fluorophenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111361585
1-ethyl-2-(3-phenoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018552
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111174273
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111181878
1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111326410
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914091
N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-2-hydroxybenzamide;hydroiodide
CID 111994192

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-phenoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-phenoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111005110) is 1-ethyl-2-(2-phenoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-phenoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-phenoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is CCN/C(=N\CCOc1ccccc1)NC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 1-ethyl-2-(2-phenoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The InChIKey is AUTAYXXZXFKGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O.HI/c1-2-21-16(22-9-11-25-15-6-4-3-5-7-15)23-14-8-10-24(12-14)13-17(18,19)20;/h3-7,14H,2,8-13H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-(2-phenoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
1-ethyl-2-(2-phenoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 486.32 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-phenoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111005110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).