1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine

C21H27F3N4O3 — CID 111683576

IUPAC1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(OCC(F)(F)F)c1)NCC(C)Oc1ccccc1OC
InChIInChI=1S/C21H27F3N4O3/c1-4-25-20(27-12-15(2)31-18-8-6-5-7-17(18)29-3)28-13-16-9-10-26-19(11-16)30-14-21(22,23)24/h5-11,15H,4,12-14H2,1-3H3,(H2,25,27,28)
InChIKeyFWXJMELPBQQWHG-UHFFFAOYSA-N
MW440.47 g/mol
LogP3.55
Rot. Bonds10

About 1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine

1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine (PubChem CID 111683576) has the molecular formula C21H27F3N4O3 and a molecular weight of 440.47 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
PubChem CID111683576
Molecular FormulaC21H27F3N4O3
Molecular Weight440.47 g/mol
Exact Mass440.20
IUPAC Name1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(OCC(F)(F)F)c1)NCC(C)Oc1ccccc1OC
InChIInChI=1S/C21H27F3N4O3/c1-4-25-20(27-12-15(2)31-18-8-6-5-7-17(18)29-3)28-13-16-9-10-26-19(11-16)30-14-21(22,23)24/h5-11,15H,4,12-14H2,1-3H3,(H2,25,27,28)
InChIKeyFWXJMELPBQQWHG-UHFFFAOYSA-N
XLogP3.55
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-3-[2-(2-methoxyphenoxy)propyl]-2-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111682923
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[2-(2-methylphenoxy)propyl]guanidine
CID 111686746
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111683387
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111715821
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[2-(2-methoxyphenoxy)propyl]guanidine
CID 111683008
1-ethyl-3-(pyridin-2-ylmethyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 110967602
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111170482
1-ethyl-2-(isoquinolin-1-ylmethyl)-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111682705
2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine
CID 111683006
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111684991
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111935289
1-[2-(2-methoxyphenoxy)propyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111682605

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine (CID 111683576) is 1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1ccnc(OCC(F)(F)F)c1)NCC(C)Oc1ccccc1OC.
What is the InChIKey of 1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
The InChIKey is FWXJMELPBQQWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O3/c1-4-25-20(27-12-15(2)31-18-8-6-5-7-17(18)29-3)28-13-16-9-10-26-19(11-16)30-14-21(22,23)24/h5-11,15H,4,12-14H2,1-3H3,(H2,25,27,28).
What are the key properties of 1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine has a molecular weight of 440.47 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111683576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).