1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine

C23H30F3N5O — CID 111393771

IUPAC1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)nc1)NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C23H30F3N5O/c1-2-27-22(30-15-20-9-10-21(28-14-20)32-17-23(24,25)26)29-13-18-5-7-19(8-6-18)16-31-11-3-4-12-31/h5-10,14H,2-4,11-13,15-17H2,1H3,(H2,27,29,30)
InChIKeyWIGRZRAPEPNZKM-UHFFFAOYSA-N
MW449.52 g/mol
LogP3.87
Rot. Bonds9

About 1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine

1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine (PubChem CID 111393771) has the molecular formula C23H30F3N5O and a molecular weight of 449.52 g/mol. Its IUPAC name is 1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
PubChem CID111393771
Molecular FormulaC23H30F3N5O
Molecular Weight449.52 g/mol
Exact Mass449.24
IUPAC Name1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)nc1)NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C23H30F3N5O/c1-2-27-22(30-15-20-9-10-21(28-14-20)32-17-23(24,25)26)29-13-18-5-7-19(8-6-18)16-31-11-3-4-12-31/h5-10,14H,2-4,11-13,15-17H2,1H3,(H2,27,29,30)
InChIKeyWIGRZRAPEPNZKM-UHFFFAOYSA-N
XLogP3.87
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 53.87
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-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871401
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111261206
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 110971489
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111216249
1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111894123
1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111013167
1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394610
2-methyl-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111393941
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111702263
1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111872162
ethyl 4-[[N-ethyl-N'-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328080
2-[(4-ethoxy-3-methoxyphenyl)methyl]-1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394443

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine (CID 111393771) is 1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1ccc(OCC(F)(F)F)nc1)NCc1ccc(CN2CCCC2)cc1.
What is the InChIKey of 1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The InChIKey is WIGRZRAPEPNZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N5O/c1-2-27-22(30-15-20-9-10-21(28-14-20)32-17-23(24,25)26)29-13-18-5-7-19(8-6-18)16-31-11-3-4-12-31/h5-10,14H,2-4,11-13,15-17H2,1H3,(H2,27,29,30).
What are the key properties of 1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine has a molecular weight of 449.52 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111393771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).