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

C16H31F3IN5 — CID 111915166

IUPAC2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C1CC1)N(C)C)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C16H30F3N5.HI/c1-4-20-15(21-9-14(23(2)3)12-5-6-12)22-13-7-8-24(10-13)11-16(17,18)19;/h12-14H,4-11H2,1-3H3,(H2,20,21,22);1H
InChIKeyRKIDRUOTYAPXNN-UHFFFAOYSA-N
MW477.36 g/mol
LogP2.14
Rot. Bonds7

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

2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111915166) has the molecular formula C16H31F3IN5 and a molecular weight of 477.36 g/mol. Its IUPAC name is 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
PubChem CID111915166
Molecular FormulaC16H31F3IN5
Molecular Weight477.36 g/mol
Exact Mass477.16
IUPAC Name2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C1CC1)N(C)C)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C16H30F3N5.HI/c1-4-20-15(21-9-14(23(2)3)12-5-6-12)22-13-7-8-24(10-13)11-16(17,18)19;/h12-14H,4-11H2,1-3H3,(H2,20,21,22);1H
InChIKeyRKIDRUOTYAPXNN-UHFFFAOYSA-N
XLogP2.14
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.36
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-hydroxyethyl)-4-methylpentyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111715294
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915203
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915618
1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-(3,3,3-trifluoropropyl)guanidine
CID 111993889
1-ethyl-2-prop-2-ynyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111849184
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915171
1-ethyl-2-(2-methylsulfonylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915096
2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915665
1-ethyl-2-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 110980591
1-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915380
2-[2-[cyclohexyl(methyl)amino]ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915905
1-ethyl-2-(2-ethylsulfonylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915409

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The IUPAC name of 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111915166) is 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is CCN/C(=N\CC(C1CC1)N(C)C)NC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The InChIKey is RKIDRUOTYAPXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3N5.HI/c1-4-20-15(21-9-14(23(2)3)12-5-6-12)22-13-7-8-24(10-13)11-16(17,18)19;/h12-14H,4-11H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 477.36 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111915166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).