2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C20H32F3N5O — CID 111915665

IUPAC2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\CC(c1ccccc1OC)N(C)C)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C20H32F3N5O/c1-5-24-19(26-15-10-11-28(13-15)14-20(21,22)23)25-12-17(27(2)3)16-8-6-7-9-18(16)29-4/h6-9,15,17H,5,10-14H2,1-4H3,(H2,24,25,26)
InChIKeyOGAUVEVWLFJKNB-UHFFFAOYSA-N
MW415.50 g/mol
LogP2.49
Rot. Bonds8

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

2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111915665) has the molecular formula C20H32F3N5O and a molecular weight of 415.50 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111915665
Molecular FormulaC20H32F3N5O
Molecular Weight415.50 g/mol
Exact Mass415.26
IUPAC Name2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\CC(c1ccccc1OC)N(C)C)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C20H32F3N5O/c1-5-24-19(26-15-10-11-28(13-15)14-20(21,22)23)25-12-17(27(2)3)16-8-6-7-9-18(16)29-4/h6-9,15,17H,5,10-14H2,1-4H3,(H2,24,25,26)
InChIKeyOGAUVEVWLFJKNB-UHFFFAOYSA-N
XLogP2.49
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111682998
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915618
2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111962505
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914018
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111992525
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915166
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914091
1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111326410
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111994194
1-ethyl-2-(2-phenoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111005110
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111181878
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111564107

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111915665) is 2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is CCN/C(=N\CC(c1ccccc1OC)N(C)C)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is OGAUVEVWLFJKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F3N5O/c1-5-24-19(26-15-10-11-28(13-15)14-20(21,22)23)25-12-17(27(2)3)16-8-6-7-9-18(16)29-4/h6-9,15,17H,5,10-14H2,1-4H3,(H2,24,25,26).
What are the key properties of 2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 415.50 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111915665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).