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

C17H25ClF3IN4 — CID 111357789

IUPAC2-[2-(3-chlorophenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1cccc(Cl)c1)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C17H24ClF3N4.HI/c1-2-22-16(23-8-6-13-4-3-5-14(18)10-13)24-15-7-9-25(11-15)12-17(19,20)21;/h3-5,10,15H,2,6-9,11-12H2,1H3,(H2,22,23,24);1H
InChIKeyUFTSNJAOVVYVOI-UHFFFAOYSA-N
MW504.77 g/mol
LogP3.69
Rot. Bonds6

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

2-[2-(3-chlorophenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111357789) has the molecular formula C17H25ClF3IN4 and a molecular weight of 504.77 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
PubChem CID111357789
Molecular FormulaC17H25ClF3IN4
Molecular Weight504.77 g/mol
Exact Mass504.08
IUPAC Name2-[2-(3-chlorophenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1cccc(Cl)c1)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C17H24ClF3N4.HI/c1-2-22-16(23-8-6-13-4-3-5-14(18)10-13)24-15-7-9-25(11-15)12-17(19,20)21;/h3-5,10,15H,2,6-9,11-12H2,1H3,(H2,22,23,24);1H
InChIKeyUFTSNJAOVVYVOI-UHFFFAOYSA-N
XLogP3.69
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.77
LogP ≤ 53.69
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'}

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Related Compounds

1-ethyl-2-[2-(3-methylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111916239
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111993878
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
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914677
1-ethyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111863855
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111174273
1-ethyl-2-[3-(2-phenylethoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915177
2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111915114
2-chloro-N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]benzamide;hydroiodide
CID 111914499
1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-(3,3,3-trifluoropropyl)guanidine
CID 111993889
1-ethyl-2-(2-phenoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111005110

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(3-chlorophenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111357789) is 2-[2-(3-chlorophenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3-chlorophenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3-chlorophenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is CCN/C(=N\CCc1cccc(Cl)c1)NC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 2-[2-(3-chlorophenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The InChIKey is UFTSNJAOVVYVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClF3N4.HI/c1-2-22-16(23-8-6-13-4-3-5-14(18)10-13)24-15-7-9-25(11-15)12-17(19,20)21;/h3-5,10,15H,2,6-9,11-12H2,1H3,(H2,22,23,24);1H.
What are the key properties of 2-[2-(3-chlorophenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
2-[2-(3-chlorophenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 504.77 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111357789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).