1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine

C18H20F3N3O — CID 111229285

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccc(F)cc1)NCc1ccccc1OC(F)F
InChIInChI=1S/C18H20F3N3O/c1-22-18(23-11-10-13-6-8-15(19)9-7-13)24-12-14-4-2-3-5-16(14)25-17(20)21/h2-9,17H,10-12H2,1H3,(H2,22,23,24)
InChIKeyBNTUHOQFRQSVLK-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.33
Rot. Bonds7

About 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine

1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine (PubChem CID 111229285) has the molecular formula C18H20F3N3O and a molecular weight of 351.37 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
PubChem CID111229285
Molecular FormulaC18H20F3N3O
Molecular Weight351.37 g/mol
Exact Mass351.16
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccc(F)cc1)NCc1ccccc1OC(F)F
InChIInChI=1S/C18H20F3N3O/c1-22-18(23-11-10-13-6-8-15(19)9-7-13)24-12-14-4-2-3-5-16(14)25-17(20)21/h2-9,17H,10-12H2,1H3,(H2,22,23,24)
InChIKeyBNTUHOQFRQSVLK-UHFFFAOYSA-N
XLogP3.33
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.33
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-(2-phenylethyl)guanidine;hydroiodide
CID 111135344
N-[4-[2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111865032
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111865264
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111226145
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111218161
2-[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111865989
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111229912
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methylguanidine
CID 111972092
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942491
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111229086
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine
CID 111865982
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111865004

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine (CID 111229285) is 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine is C/N=C(\NCCc1ccc(F)cc1)NCc1ccccc1OC(F)F.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine?
The InChIKey is BNTUHOQFRQSVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O/c1-22-18(23-11-10-13-6-8-15(19)9-7-13)24-12-14-4-2-3-5-16(14)25-17(20)21/h2-9,17H,10-12H2,1H3,(H2,22,23,24).
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine?
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine has a molecular weight of 351.37 g/mol, XLogP of 3.33, 7 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-[2-(4-fluorophenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111229285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).