2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine

C18H23F3N4OS — CID 111673802

IUPAC2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
SMILESC/N=C(/NCc1ccnc(OCC(F)(F)F)c1)NCC(C)Cc1cccs1
InChIInChI=1S/C18H23F3N4OS/c1-13(8-15-4-3-7-27-15)10-24-17(22-2)25-11-14-5-6-23-16(9-14)26-12-18(19,20)21/h3-7,9,13H,8,10-12H2,1-2H3,(H2,22,24,25)
InChIKeyMQRCVTSVGDYSER-UHFFFAOYSA-N
MW400.47 g/mol
LogP3.63
Rot. Bonds8

About 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine

2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine (PubChem CID 111673802) has the molecular formula C18H23F3N4OS and a molecular weight of 400.47 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
PubChem CID111673802
Molecular FormulaC18H23F3N4OS
Molecular Weight400.47 g/mol
Exact Mass400.15
IUPAC Name2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
SMILESC/N=C(/NCc1ccnc(OCC(F)(F)F)c1)NCC(C)Cc1cccs1
InChIInChI=1S/C18H23F3N4OS/c1-13(8-15-4-3-7-27-15)10-24-17(22-2)25-11-14-5-6-23-16(9-14)26-12-18(19,20)21/h3-7,9,13H,8,10-12H2,1-2H3,(H2,22,24,25)
InChIKeyMQRCVTSVGDYSER-UHFFFAOYSA-N
XLogP3.63
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.63
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-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673594
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 111011395
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111131707
1-[(3-ethoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673987
1-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111303844
2-methyl-1-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617489
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673688
2-methyl-1-(thiophen-2-ylmethyl)-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111259998
1-(3-methoxypropyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine
CID 110973217
1-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673091
tert-butyl N-[2-[[N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885332
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673791

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine (CID 111673802) is 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine is C/N=C(/NCc1ccnc(OCC(F)(F)F)c1)NCC(C)Cc1cccs1.
What is the InChIKey of 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
The InChIKey is MQRCVTSVGDYSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4OS/c1-13(8-15-4-3-7-27-15)10-24-17(22-2)25-11-14-5-6-23-16(9-14)26-12-18(19,20)21/h3-7,9,13H,8,10-12H2,1-2H3,(H2,22,24,25).
What are the key properties of 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine?
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine has a molecular weight of 400.47 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111673802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).