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

C18H20F3N3O2 — CID 111216147

IUPAC1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccccc1OC)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C18H20F3N3O2/c1-22-17(23-11-13-7-3-5-9-15(13)25-2)24-12-14-8-4-6-10-16(14)26-18(19,20)21/h3-10H,11-12H2,1-2H3,(H2,22,23,24)
InChIKeyNMSPXYRJJRIQPK-UHFFFAOYSA-N
MW367.37 g/mol
LogP3.46
Rot. Bonds6

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

1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 111216147) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID111216147
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Name1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccccc1OC)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C18H20F3N3O2/c1-22-17(23-11-13-7-3-5-9-15(13)25-2)24-12-14-8-4-6-10-16(14)26-18(19,20)21/h3-10H,11-12H2,1-2H3,(H2,22,23,24)
InChIKeyNMSPXYRJJRIQPK-UHFFFAOYSA-N
XLogP3.46
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (CID 111216147) is 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is C/N=C(\NCc1ccccc1OC)NCc1ccccc1OC(F)(F)F.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is NMSPXYRJJRIQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2/c1-22-17(23-11-13-7-3-5-9-15(13)25-2)24-12-14-8-4-6-10-16(14)26-18(19,20)21/h3-10H,11-12H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 367.37 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111216147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).