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

C21H26FN3O3 — CID 111276989

IUPAC1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
SMILESC/N=C(\NCCOc1ccc(C)cc1)NCCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C21H26FN3O3/c1-15-3-5-19(6-4-15)27-10-9-25-21(23-2)24-8-7-16-11-18(22)12-17-13-26-14-28-20(16)17/h3-6,11-12H,7-10,13-14H2,1-2H3,(H2,23,24,25)
InChIKeyLYBMMDYOBYLJJZ-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.79
Rot. Bonds7

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

1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine (PubChem CID 111276989) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
PubChem CID111276989
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Name1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
SMILESC/N=C(\NCCOc1ccc(C)cc1)NCCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C21H26FN3O3/c1-15-3-5-19(6-4-15)27-10-9-25-21(23-2)24-8-7-16-11-18(22)12-17-13-26-14-28-20(16)17/h3-6,11-12H,7-10,13-14H2,1-2H3,(H2,23,24,25)
InChIKeyLYBMMDYOBYLJJZ-UHFFFAOYSA-N
XLogP2.79
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethoxypropyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine
CID 111223147
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111622247
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine
CID 111879495
1-(4-ethoxybutyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine
CID 111945669
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-(cyclobutylmethyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119151396
1-(cyclohexylmethyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119130299
3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine
CID 111289309
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610982
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258497
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556206

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
The IUPAC name of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine (CID 111276989) is 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine.
What is the SMILES notation for 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
The canonical SMILES for 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine is C/N=C(\NCCOc1ccc(C)cc1)NCCc1cc(F)cc2c1OCOC2.
What is the InChIKey of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
The InChIKey is LYBMMDYOBYLJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3/c1-15-3-5-19(6-4-15)27-10-9-25-21(23-2)24-8-7-16-11-18(22)12-17-13-26-14-28-20(16)17/h3-6,11-12H,7-10,13-14H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine?
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine has a molecular weight of 387.46 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine is sourced from PubChem (CID 111276989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).