1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine

C18H20F3N3O — CID 111853180

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(F)c(C)c1)NCc1ccccc1OC(F)F
InChIInChI=1S/C18H20F3N3O/c1-12-9-13(7-8-15(12)19)10-23-18(22-2)24-11-14-5-3-4-6-16(14)25-17(20)21/h3-9,17H,10-11H2,1-2H3,(H2,22,23,24)
InChIKeyQPPZKXSETZWBNC-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.60
Rot. Bonds6

About 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine

1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine (PubChem CID 111853180) has the molecular formula C18H20F3N3O and a molecular weight of 351.37 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
PubChem CID111853180
Molecular FormulaC18H20F3N3O
Molecular Weight351.37 g/mol
Exact Mass351.16
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(F)c(C)c1)NCc1ccccc1OC(F)F
InChIInChI=1S/C18H20F3N3O/c1-12-9-13(7-8-15(12)19)10-23-18(22-2)24-11-14-5-3-4-6-16(14)25-17(20)21/h3-9,17H,10-11H2,1-2H3,(H2,22,23,24)
InChIKeyQPPZKXSETZWBNC-UHFFFAOYSA-N
XLogP3.60
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111866175
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 111866005
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111843752
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111229285
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 111866204
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111865758
1-[(4-fluoro-3-methylphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111340878
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216563
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111866274
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359578
3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111865562
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111179773

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine (CID 111853180) is 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine is C/N=C(/NCc1ccc(F)c(C)c1)NCc1ccccc1OC(F)F.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
The InChIKey is QPPZKXSETZWBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O/c1-12-9-13(7-8-15(12)19)10-23-18(22-2)24-11-14-5-3-4-6-16(14)25-17(20)21/h3-9,17H,10-11H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine has a molecular weight of 351.37 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111853180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).