1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine

C17H20F2N4O2 — CID 110967818

IUPAC1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
SMILESC/N=C(/NCc1ccc(OC)c(OC(F)F)c1)NCc1ccccn1
InChIInChI=1S/C17H20F2N4O2/c1-20-17(23-11-13-5-3-4-8-21-13)22-10-12-6-7-14(24-2)15(9-12)25-16(18)19/h3-9,16H,10-11H2,1-2H3,(H2,20,22,23)
InChIKeyUBTVEXQMSOGSFW-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.56
Rot. Bonds7

About 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine

1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine (PubChem CID 110967818) has the molecular formula C17H20F2N4O2 and a molecular weight of 350.37 g/mol. Its IUPAC name is 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
PubChem CID110967818
Molecular FormulaC17H20F2N4O2
Molecular Weight350.37 g/mol
Exact Mass350.16
IUPAC Name1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
SMILESC/N=C(/NCc1ccc(OC)c(OC(F)F)c1)NCc1ccccn1
InChIInChI=1S/C17H20F2N4O2/c1-20-17(23-11-13-5-3-4-8-21-13)22-10-12-6-7-14(24-2)15(9-12)25-16(18)19/h3-9,16H,10-11H2,1-2H3,(H2,20,22,23)
InChIKeyUBTVEXQMSOGSFW-UHFFFAOYSA-N
XLogP2.56
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.56
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-bromo-4-methoxyphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969849
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193176
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244063
1-[(4-chlorophenyl)methyl]-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide
CID 111131974
1-[3-(3,4-dimethoxyphenyl)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968525
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-propan-2-ylguanidine
CID 111126381
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948122
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110977168
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905116
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111217058
1-butan-2-yl-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methylguanidine;hydroiodide
CID 110943255
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111218161

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine?
The IUPAC name of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine (CID 110967818) is 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine?
The canonical SMILES for 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine is C/N=C(/NCc1ccc(OC)c(OC(F)F)c1)NCc1ccccn1.
What is the InChIKey of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine?
The InChIKey is UBTVEXQMSOGSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O2/c1-20-17(23-11-13-5-3-4-8-21-13)22-10-12-6-7-14(24-2)15(9-12)25-16(18)19/h3-9,16H,10-11H2,1-2H3,(H2,20,22,23).
What are the key properties of 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine?
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine has a molecular weight of 350.37 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine is sourced from PubChem (CID 110967818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).