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

C19H25F3N4OS — CID 111689810

IUPAC2-methyl-1-[[2-(propoxymethyl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESCCCOCc1ccccc1CN/C(=N/C)NCCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C19H25F3N4OS/c1-3-10-27-12-15-7-5-4-6-14(15)11-25-18(23-2)24-9-8-17-26-16(13-28-17)19(20,21)22/h4-7,13H,3,8-12H2,1-2H3,(H2,23,24,25)
InChIKeyFBYHFXSNOYHGFA-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.00
Rot. Bonds9

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

2-methyl-1-[[2-(propoxymethyl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (PubChem CID 111689810) has the molecular formula C19H25F3N4OS and a molecular weight of 414.50 g/mol. Its IUPAC name is 2-methyl-1-[[2-(propoxymethyl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-(propoxymethyl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
PubChem CID111689810
Molecular FormulaC19H25F3N4OS
Molecular Weight414.50 g/mol
Exact Mass414.17
IUPAC Name2-methyl-1-[[2-(propoxymethyl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESCCCOCc1ccccc1CN/C(=N/C)NCCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C19H25F3N4OS/c1-3-10-27-12-15-7-5-4-6-14(15)11-25-18(23-2)24-9-8-17-26-16(13-28-17)19(20,21)22/h4-7,13H,3,8-12H2,1-2H3,(H2,23,24,25)
InChIKeyFBYHFXSNOYHGFA-UHFFFAOYSA-N
XLogP4.00
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methyl-1-[(2-propoxy-3-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689032
1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689288
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688027
2-methyl-1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689540
1-(2-butoxyethyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687515
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617398
1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687692
1-(2-butoxyethyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687516
1-(3-ethoxypropyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687880
2-methyl-1-(2-phenylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616614
2-methyl-1-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688709
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689553

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(propoxymethyl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The IUPAC name of 2-methyl-1-[[2-(propoxymethyl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (CID 111689810) is 2-methyl-1-[[2-(propoxymethyl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[2-(propoxymethyl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[[2-(propoxymethyl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is CCCOCc1ccccc1CN/C(=N/C)NCCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 2-methyl-1-[[2-(propoxymethyl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The InChIKey is FBYHFXSNOYHGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4OS/c1-3-10-27-12-15-7-5-4-6-14(15)11-25-18(23-2)24-9-8-17-26-16(13-28-17)19(20,21)22/h4-7,13H,3,8-12H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[[2-(propoxymethyl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
2-methyl-1-[[2-(propoxymethyl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine has a molecular weight of 414.50 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(propoxymethyl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is sourced from PubChem (CID 111689810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).