1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

C19H24F3N5OS — CID 111615571

IUPAC1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1N1CCOCC1)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C19H24F3N5OS/c1-2-23-18(25-12-17-26-16(13-29-17)19(20,21)22)24-11-14-5-3-4-6-15(14)27-7-9-28-10-8-27/h3-6,13H,2,7-12H2,1H3,(H2,23,24,25)
InChIKeyHDHTXSJVGDAPFX-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.25
Rot. Bonds6

About 1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 111615571) has the molecular formula C19H24F3N5OS and a molecular weight of 427.50 g/mol. Its IUPAC name is 1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID111615571
Molecular FormulaC19H24F3N5OS
Molecular Weight427.50 g/mol
Exact Mass427.17
IUPAC Name1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1N1CCOCC1)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C19H24F3N5OS/c1-2-23-18(25-12-17-26-16(13-29-17)19(20,21)22)24-11-14-5-3-4-6-15(14)27-7-9-28-10-8-27/h3-6,13H,2,7-12H2,1H3,(H2,23,24,25)
InChIKeyHDHTXSJVGDAPFX-UHFFFAOYSA-N
XLogP3.25
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.25
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-fluorophenyl)methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111265325
1-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616682
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617438
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615408
1-ethyl-3-[(2-ethylphenyl)methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111635340
1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472953
1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111889881
1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111954862
2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617275
1-butyl-3-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111151495
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617776
1-ethyl-2-[(2-phenylmethoxy-3-pyridinyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617143

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 111615571) is 1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is CCN/C(=N\Cc1ccccc1N1CCOCC1)NCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is HDHTXSJVGDAPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5OS/c1-2-23-18(25-12-17-26-16(13-29-17)19(20,21)22)24-11-14-5-3-4-6-15(14)27-7-9-28-10-8-27/h3-6,13H,2,7-12H2,1H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 427.50 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111615571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).