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

C20H25F2N3O3 — CID 111218161

IUPAC1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc(OC)c(OC(F)F)c1)NCc1ccccc1OC
InChIInChI=1S/C20H25F2N3O3/c1-23-20(25-13-15-6-4-5-7-16(15)26-2)24-11-10-14-8-9-17(27-3)18(12-14)28-19(21)22/h4-9,12,19H,10-11,13H2,1-3H3,(H2,23,24,25)
InChIKeyDELADWIZVHGPIG-UHFFFAOYSA-N
MW393.43 g/mol
LogP3.21
Rot. Bonds9

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

1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111218161) has the molecular formula C20H25F2N3O3 and a molecular weight of 393.43 g/mol. Its IUPAC name is 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
PubChem CID111218161
Molecular FormulaC20H25F2N3O3
Molecular Weight393.43 g/mol
Exact Mass393.19
IUPAC Name1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCc1ccc(OC)c(OC(F)F)c1)NCc1ccccc1OC
InChIInChI=1S/C20H25F2N3O3/c1-23-20(25-13-15-6-4-5-7-16(15)26-2)24-11-10-14-8-9-17(27-3)18(12-14)28-19(21)22/h4-9,12,19H,10-11,13H2,1-3H3,(H2,23,24,25)
InChIKeyDELADWIZVHGPIG-UHFFFAOYSA-N
XLogP3.21
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 53.21
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-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245472
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111229285
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111394848
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135344
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111015535
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111217058
1-[(2-cyclobutyloxyphenyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111625818
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111635275
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 111499368
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111125593
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111002153
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111213210

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine (CID 111218161) is 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine is C/N=C(/NCCc1ccc(OC)c(OC(F)F)c1)NCc1ccccc1OC.
What is the InChIKey of 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is DELADWIZVHGPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O3/c1-23-20(25-13-15-6-4-5-7-16(15)26-2)24-11-10-14-8-9-17(27-3)18(12-14)28-19(21)22/h4-9,12,19H,10-11,13H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 393.43 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111218161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).