2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine

C20H25F3N4O2 — CID 109472219

IUPAC2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(Oc2ccccc2OCC)nc1)NCCC(F)(F)F
InChIInChI=1S/C20H25F3N4O2/c1-3-24-19(25-12-11-20(21,22)23)27-14-15-9-10-18(26-13-15)29-17-8-6-5-7-16(17)28-4-2/h5-10,13H,3-4,11-12,14H2,1-2H3,(H2,24,25,27)
InChIKeyOVVZKDXVOQMDGK-UHFFFAOYSA-N
MW410.44 g/mol
LogP4.28
Rot. Bonds9

About 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine

2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109472219) has the molecular formula C20H25F3N4O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109472219
Molecular FormulaC20H25F3N4O2
Molecular Weight410.44 g/mol
Exact Mass410.19
IUPAC Name2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(Oc2ccccc2OCC)nc1)NCCC(F)(F)F
InChIInChI=1S/C20H25F3N4O2/c1-3-24-19(25-12-11-20(21,22)23)27-14-15-9-10-18(26-13-15)29-17-8-6-5-7-16(17)28-4-2/h5-10,13H,3-4,11-12,14H2,1-2H3,(H2,24,25,27)
InChIKeyOVVZKDXVOQMDGK-UHFFFAOYSA-N
XLogP4.28
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 54.28
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-(4-ethoxybutyl)-2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-ethylguanidine
CID 111945861
2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine
CID 111605657
2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178479
2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111848574
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471720
2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937251
2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584702
1-butyl-2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]guanidine
CID 111051192
2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-pentylguanidine
CID 111129864
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111216249
1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-(2-methoxyethyl)guanidine
CID 110939348
1-butyl-3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111152170

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109472219) is 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\Cc1ccc(Oc2ccccc2OCC)nc1)NCCC(F)(F)F.
What is the InChIKey of 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is OVVZKDXVOQMDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O2/c1-3-24-19(25-12-11-20(21,22)23)27-14-15-9-10-18(26-13-15)29-17-8-6-5-7-16(17)28-4-2/h5-10,13H,3-4,11-12,14H2,1-2H3,(H2,24,25,27).
What are the key properties of 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine?
2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 410.44 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109472219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).