1-(3-methoxypropyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine

C14H20F3N3O2 — CID 110976423

IUPAC1-(3-methoxypropyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCOC)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C14H20F3N3O2/c1-18-13(19-8-5-9-21-2)20-10-11-6-3-4-7-12(11)22-14(15,16)17/h3-4,6-7H,5,8-10H2,1-2H3,(H2,18,19,20)
InChIKeyRIKYLHKGGLXHTM-UHFFFAOYSA-N
MW319.33 g/mol
LogP2.29
Rot. Bonds7

About 1-(3-methoxypropyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine

1-(3-methoxypropyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 110976423) has the molecular formula C14H20F3N3O2 and a molecular weight of 319.33 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-methoxypropyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID110976423
Molecular FormulaC14H20F3N3O2
Molecular Weight319.33 g/mol
Exact Mass319.15
IUPAC Name1-(3-methoxypropyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCOC)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C14H20F3N3O2/c1-18-13(19-8-5-9-21-2)20-10-11-6-3-4-7-12(11)22-14(15,16)17/h3-4,6-7H,5,8-10H2,1-2H3,(H2,18,19,20)
InChIKeyRIKYLHKGGLXHTM-UHFFFAOYSA-N
XLogP2.29
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847482
1-(4-ethoxybutyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848436
methyl 5-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111848234
2-methyl-1-(3-methylsulfonylpropyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847479
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110976476
methyl 3-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111847884
1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848387
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111398434
2-methyl-1-(4-pyrrolidin-1-ylbutyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847619
1-[2-(diethylamino)ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848271
1-(2-ethylsulfonylethyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848266
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848151

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-methoxypropyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (CID 110976423) is 1-(3-methoxypropyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-methoxypropyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-methoxypropyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is C/N=C(\NCCCOC)NCc1ccccc1OC(F)(F)F.
What is the InChIKey of 1-(3-methoxypropyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is RIKYLHKGGLXHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O2/c1-18-13(19-8-5-9-21-2)20-10-11-6-3-4-7-12(11)22-14(15,16)17/h3-4,6-7H,5,8-10H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-(3-methoxypropyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
1-(3-methoxypropyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 319.33 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 110976423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).