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

C20H20F3N5O — CID 111866274

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(-n2ccnc2)c(F)c1)NCc1ccccc1OC(F)F
InChIInChI=1S/C20H20F3N5O/c1-24-20(27-12-15-4-2-3-5-18(15)29-19(22)23)26-11-14-6-7-17(16(21)10-14)28-9-8-25-13-28/h2-10,13,19H,11-12H2,1H3,(H2,24,26,27)
InChIKeyJVWJVLKSPNFATG-UHFFFAOYSA-N
MW403.41 g/mol
LogP3.48
Rot. Bonds7

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

1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine (PubChem CID 111866274) has the molecular formula C20H20F3N5O and a molecular weight of 403.41 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine
PubChem CID111866274
Molecular FormulaC20H20F3N5O
Molecular Weight403.41 g/mol
Exact Mass403.16
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(-n2ccnc2)c(F)c1)NCc1ccccc1OC(F)F
InChIInChI=1S/C20H20F3N5O/c1-24-20(27-12-15-4-2-3-5-18(15)29-19(22)23)26-11-14-6-7-17(16(21)10-14)28-9-8-25-13-28/h2-10,13,19H,11-12H2,1H3,(H2,24,26,27)
InChIKeyJVWJVLKSPNFATG-UHFFFAOYSA-N
XLogP3.48
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.48
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-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111362379
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850936
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853180
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 111866005
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 110934606
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111237647
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111956087
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216258
1-(3-ethoxypropyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111224813
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111602855
1-[2-(3-chlorophenyl)ethyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111358313
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111865265

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine (CID 111866274) is 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine is C/N=C(/NCc1ccc(-n2ccnc2)c(F)c1)NCc1ccccc1OC(F)F.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine?
The InChIKey is JVWJVLKSPNFATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O/c1-24-20(27-12-15-4-2-3-5-18(15)29-19(22)23)26-11-14-6-7-17(16(21)10-14)28-9-8-25-13-28/h2-10,13,19H,11-12H2,1H3,(H2,24,26,27).
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine?
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine has a molecular weight of 403.41 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111866274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).