1-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

C21H22F3N5OS — CID 111615535

IUPAC1-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OCc2ccccn2)c1)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C21H22F3N5OS/c1-2-25-20(28-12-19-29-18(14-31-19)21(22,23)24)27-11-15-6-5-8-17(10-15)30-13-16-7-3-4-9-26-16/h3-10,14H,2,11-13H2,1H3,(H2,25,27,28)
InChIKeyKCUUIUNSWCUZOD-UHFFFAOYSA-N
MW449.50 g/mol
LogP4.39
Rot. Bonds8

About 1-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

1-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 111615535) has the molecular formula C21H22F3N5OS and a molecular weight of 449.50 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID111615535
Molecular FormulaC21H22F3N5OS
Molecular Weight449.50 g/mol
Exact Mass449.15
IUPAC Name1-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OCc2ccccn2)c1)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C21H22F3N5OS/c1-2-25-20(28-12-19-29-18(14-31-19)21(22,23)24)27-11-15-6-5-8-17(10-15)30-13-16-7-3-4-9-26-16/h3-10,14H,2,11-13H2,1H3,(H2,25,27,28)
InChIKeyKCUUIUNSWCUZOD-UHFFFAOYSA-N
XLogP4.39
TPSA71.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 54.39
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-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615114
1-ethyl-3-[(2-methylphenyl)methyl]-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111360835
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616010
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110967561
1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617143
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111902574
1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617142
2-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616827
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687857
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617776
1-(3-ethoxypropyl)-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111224465
2-methyl-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615512

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 111615535) is 1-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is CCN/C(=N\Cc1cccc(OCc2ccccn2)c1)NCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 1-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is KCUUIUNSWCUZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5OS/c1-2-25-20(28-12-19-29-18(14-31-19)21(22,23)24)27-11-15-6-5-8-17(10-15)30-13-16-7-3-4-9-26-16/h3-10,14H,2,11-13H2,1H3,(H2,25,27,28).
What are the key properties of 1-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
1-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 449.50 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111615535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).