1-ethyl-2-(2-quinolin-8-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C20H26F3N5 — CID 111914116

IUPAC1-ethyl-2-(2-quinolin-8-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\CCc1cccc2cccnc12)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C20H26F3N5/c1-2-24-19(27-17-9-12-28(13-17)14-20(21,22)23)26-11-8-16-6-3-5-15-7-4-10-25-18(15)16/h3-7,10,17H,2,8-9,11-14H2,1H3,(H2,24,26,27)
InChIKeyOSEZAQMPAGJDSX-UHFFFAOYSA-N
MW393.46 g/mol
LogP2.97
Rot. Bonds6

About 1-ethyl-2-(2-quinolin-8-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

1-ethyl-2-(2-quinolin-8-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111914116) has the molecular formula C20H26F3N5 and a molecular weight of 393.46 g/mol. Its IUPAC name is 1-ethyl-2-(2-quinolin-8-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-quinolin-8-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111914116
Molecular FormulaC20H26F3N5
Molecular Weight393.46 g/mol
Exact Mass393.21
IUPAC Name1-ethyl-2-(2-quinolin-8-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\CCc1cccc2cccnc12)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C20H26F3N5/c1-2-24-19(27-17-9-12-28(13-17)14-20(21,22)23)26-11-8-16-6-3-5-15-7-4-10-25-18(15)16/h3-7,10,17H,2,8-9,11-14H2,1H3,(H2,24,26,27)
InChIKeyOSEZAQMPAGJDSX-UHFFFAOYSA-N
XLogP2.97
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 52.97
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'}

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Related Compounds

2-methyl-1-(quinolin-8-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111913831
1-ethyl-2-[2-(2-fluorophenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111361585
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915036
1-ethyl-2-[2-(3-methylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111916239
2-[2-(3-chlorophenyl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111357789
1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111533075
1-ethyl-2-(3-pyrazol-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111904879
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-quinolin-8-ylethyl)guanidine
CID 109437949
1-ethyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111863855
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111851043
1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-(3,3,3-trifluoropropyl)guanidine
CID 111993889
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111174273

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-quinolin-8-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-ethyl-2-(2-quinolin-8-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111914116) is 1-ethyl-2-(2-quinolin-8-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-quinolin-8-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-quinolin-8-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is CCN/C(=N\CCc1cccc2cccnc12)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-ethyl-2-(2-quinolin-8-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is OSEZAQMPAGJDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5/c1-2-24-19(27-17-9-12-28(13-17)14-20(21,22)23)26-11-8-16-6-3-5-15-7-4-10-25-18(15)16/h3-7,10,17H,2,8-9,11-14H2,1H3,(H2,24,26,27).
What are the key properties of 1-ethyl-2-(2-quinolin-8-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1-ethyl-2-(2-quinolin-8-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 393.46 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-quinolin-8-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111914116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).