2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide

C19H26F3IN4OS — CID 111687647

IUPAC2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCCOc1ccc(C)cc1)NCCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C19H25F3N4OS.HI/c1-14-5-7-15(8-6-14)27-12-4-3-10-24-18(23-2)25-11-9-17-26-16(13-28-17)19(20,21)22;/h5-8,13H,3-4,9-12H2,1-2H3,(H2,23,24,25);1H
InChIKeyRXTGPJBKSAFLAX-UHFFFAOYSA-N
MW542.41 g/mol
LogP4.66
Rot. Bonds9

About 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide

2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (PubChem CID 111687647) has the molecular formula C19H26F3IN4OS and a molecular weight of 542.41 g/mol. Its IUPAC name is 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
PubChem CID111687647
Molecular FormulaC19H26F3IN4OS
Molecular Weight542.41 g/mol
Exact Mass542.08
IUPAC Name2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCCOc1ccc(C)cc1)NCCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C19H25F3N4OS.HI/c1-14-5-7-15(8-6-14)27-12-4-3-10-24-18(23-2)25-11-9-17-26-16(13-28-17)19(20,21)22;/h5-8,13H,3-4,9-12H2,1-2H3,(H2,23,24,25);1H
InChIKeyRXTGPJBKSAFLAX-UHFFFAOYSA-N
XLogP4.66
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.41
LogP ≤ 54.66
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689315
1-[2-(4-chlorophenoxy)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688949
1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689228
1-(2-butoxyethyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687515
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688630
1-(3-ethoxypropyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687880
2-[4-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111689659
2-methyl-1-(3-phenoxypropyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615968
1-(2-butoxyethyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687516
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687537
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689548
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-[4-(4-methylphenoxy)butyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (CID 111687647) is 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is C/N=C(/NCCCCOc1ccc(C)cc1)NCCc1nc(C(F)(F)F)cs1.I.
What is the InChIKey of 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The InChIKey is RXTGPJBKSAFLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4OS.HI/c1-14-5-7-15(8-6-14)27-12-4-3-10-24-18(23-2)25-11-9-17-26-16(13-28-17)19(20,21)22;/h5-8,13H,3-4,9-12H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide has a molecular weight of 542.41 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(4-methylphenoxy)butyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111687647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).