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

C21H27F3N4O3 — CID 111871401

IUPAC1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCCOC)nc1)NCc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C21H27F3N4O3/c1-3-25-20(28-14-17-6-9-19(26-13-17)30-11-10-29-2)27-12-16-4-7-18(8-5-16)31-15-21(22,23)24/h4-9,13H,3,10-12,14-15H2,1-2H3,(H2,25,27,28)
InChIKeyKVNGWLPOAZOYNS-UHFFFAOYSA-N
MW440.47 g/mol
LogP3.30
Rot. Bonds11

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

1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 111871401) has the molecular formula C21H27F3N4O3 and a molecular weight of 440.47 g/mol. Its IUPAC name is 1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
PubChem CID111871401
Molecular FormulaC21H27F3N4O3
Molecular Weight440.47 g/mol
Exact Mass440.20
IUPAC Name1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCCOC)nc1)NCc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C21H27F3N4O3/c1-3-25-20(28-14-17-6-9-19(26-13-17)30-11-10-29-2)27-12-16-4-7-18(8-5-16)31-15-21(22,23)24/h4-9,13H,3,10-12,14-15H2,1-2H3,(H2,25,27,28)
InChIKeyKVNGWLPOAZOYNS-UHFFFAOYSA-N
XLogP3.30
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methoxyphenyl)methyl]guanidine
CID 111181787
1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 111845573
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111853641
1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111393771
1-ethyl-3-(2-methoxyethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110939893
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111216249
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 111902291
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111870927
1-ethyl-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939306
1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259091
1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111894123
1-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111872162

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 111871401) is 1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(OCCOC)nc1)NCc1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The InChIKey is KVNGWLPOAZOYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O3/c1-3-25-20(28-14-17-6-9-19(26-13-17)30-11-10-29-2)27-12-16-4-7-18(8-5-16)31-15-21(22,23)24/h4-9,13H,3,10-12,14-15H2,1-2H3,(H2,25,27,28).
What are the key properties of 1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 440.47 g/mol, XLogP of 3.30, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111871401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).