1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

C14H24F3N5OS — CID 111616862

IUPAC1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(\NCCCN(C)CCOC)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C14H24F3N5OS/c1-18-13(19-5-4-6-22(2)7-8-23-3)20-9-12-21-11(10-24-12)14(15,16)17/h10H,4-9H2,1-3H3,(H2,18,19,20)
InChIKeyPCUJYVFNQVRHAD-UHFFFAOYSA-N
MW367.44 g/mol
LogP1.80
Rot. Bonds9

About 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 111616862) has the molecular formula C14H24F3N5OS and a molecular weight of 367.44 g/mol. Its IUPAC name is 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID111616862
Molecular FormulaC14H24F3N5OS
Molecular Weight367.44 g/mol
Exact Mass367.17
IUPAC Name1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(\NCCCN(C)CCOC)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C14H24F3N5OS/c1-18-13(19-5-4-6-22(2)7-8-23-3)20-9-12-21-11(10-24-12)14(15,16)17/h10H,4-9H2,1-3H3,(H2,18,19,20)
InChIKeyPCUJYVFNQVRHAD-UHFFFAOYSA-N
XLogP1.80
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-butyl-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615403
methyl 5-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111618015
2-methyl-1-(3-phenoxypropyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615968
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617685
1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524234
2-methyl-1-[2-(N-methylanilino)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617388
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617893
tert-butyl N-methyl-N-[2-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111617380
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617770
2-methyl-1-(3-pyrrolidin-1-ylpropyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616259
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689553
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616368

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 111616862) is 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is C/N=C(\NCCCN(C)CCOC)NCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is PCUJYVFNQVRHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N5OS/c1-18-13(19-5-4-6-22(2)7-8-23-3)20-9-12-21-11(10-24-12)14(15,16)17/h10H,4-9H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 367.44 g/mol, XLogP of 1.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111616862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).