3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine

C21H26FN3O2 — CID 111289309

IUPAC3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine
SMILESC/N=C(/NCCc1cc(F)cc2c1OCOC2)N(C)Cc1ccc(C)cc1
InChIInChI=1S/C21H26FN3O2/c1-15-4-6-16(7-5-15)12-25(3)21(23-2)24-9-8-17-10-19(22)11-18-13-26-14-27-20(17)18/h4-7,10-11H,8-9,12-14H2,1-3H3,(H,23,24)
InChIKeyCOJJDBLFKHFRKR-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.25
Rot. Bonds5

About 3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine

3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine (PubChem CID 111289309) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine
PubChem CID111289309
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine
SMILESC/N=C(/NCCc1cc(F)cc2c1OCOC2)N(C)Cc1ccc(C)cc1
InChIInChI=1S/C21H26FN3O2/c1-15-4-6-16(7-5-15)12-25(3)21(23-2)24-9-8-17-10-19(22)11-18-13-26-14-27-20(17)18/h4-7,10-11H,8-9,12-14H2,1-3H3,(H,23,24)
InChIKeyCOJJDBLFKHFRKR-UHFFFAOYSA-N
XLogP3.25
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.25
H-Bond Donors ≤ 51
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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Related Compounds

3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 111307120
3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111307119
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111288128
3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine
CID 111286989
3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109496659
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276989
1-benzyl-3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methylguanidine;hydroiodide
CID 110951793
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111589505
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199169
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394166
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111962985
3-[2-(2-fluorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111307465

Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine?
The IUPAC name of 3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine (CID 111289309) is 3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine.
What is the SMILES notation for 3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine?
The canonical SMILES for 3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine is C/N=C(/NCCc1cc(F)cc2c1OCOC2)N(C)Cc1ccc(C)cc1.
What is the InChIKey of 3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine?
The InChIKey is COJJDBLFKHFRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2/c1-15-4-6-16(7-5-15)12-25(3)21(23-2)24-9-8-17-10-19(22)11-18-13-26-14-27-20(17)18/h4-7,10-11H,8-9,12-14H2,1-3H3,(H,23,24).
What are the key properties of 3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine?
3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine has a molecular weight of 371.46 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111289309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).