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

C15H28F3IN4 — CID 111713655

IUPAC2-ethyl-1-(2-propylcyclopropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESCCCC1CC1N/C(=N\CC)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C15H27F3N4.HI/c1-3-5-11-8-13(11)21-14(19-4-2)20-12-6-7-22(9-12)10-15(16,17)18;/h11-13H,3-10H2,1-2H3,(H2,19,20,21);1H
InChIKeyHPOJVFXXJIEKPX-UHFFFAOYSA-N
MW448.32 g/mol
LogP2.98
Rot. Bonds6

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

2-ethyl-1-(2-propylcyclopropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111713655) has the molecular formula C15H28F3IN4 and a molecular weight of 448.32 g/mol. Its IUPAC name is 2-ethyl-1-(2-propylcyclopropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-ethyl-1-(2-propylcyclopropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
PubChem CID111713655
Molecular FormulaC15H28F3IN4
Molecular Weight448.32 g/mol
Exact Mass448.13
IUPAC Name2-ethyl-1-(2-propylcyclopropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESCCCC1CC1N/C(=N\CC)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C15H27F3N4.HI/c1-3-5-11-8-13(11)21-14(19-4-2)20-12-6-7-22(9-12)10-15(16,17)18;/h11-13H,3-10H2,1-2H3,(H2,19,20,21);1H
InChIKeyHPOJVFXXJIEKPX-UHFFFAOYSA-N
XLogP2.98
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 52.98
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

2-ethyl-1-(2-propylcyclopropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111834508
2-ethyl-1-(5-methylhexan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111204010
ethyl 4-[[N'-ethyl-N-(2-propylcyclopropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111838324
1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-(3,3,3-trifluoropropyl)guanidine
CID 111993889
1-(2-ethylbutyl)-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111891458
1-cyclohexyl-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 110957529
1-tert-butyl-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 110965052
1-butyl-2-ethyl-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111158545
1-ethyl-2-prop-2-ynyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111849184
N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376420
1-ethyl-2-(2-methylsulfonylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915096
1-cyclohexyl-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 110957530

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-(2-propylcyclopropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The IUPAC name of 2-ethyl-1-(2-propylcyclopropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111713655) is 2-ethyl-1-(2-propylcyclopropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.
What is the SMILES notation for 2-ethyl-1-(2-propylcyclopropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The canonical SMILES for 2-ethyl-1-(2-propylcyclopropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is CCCC1CC1N/C(=N\CC)NC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 2-ethyl-1-(2-propylcyclopropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The InChIKey is HPOJVFXXJIEKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N4.HI/c1-3-5-11-8-13(11)21-14(19-4-2)20-12-6-7-22(9-12)10-15(16,17)18;/h11-13H,3-10H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 2-ethyl-1-(2-propylcyclopropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
2-ethyl-1-(2-propylcyclopropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 448.32 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-(2-propylcyclopropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111713655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).