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

C21H26FN3O4 — CID 111879495

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1cc(F)cc2c1OCOC2)NCc1ccc(OC)cc1OC
InChIInChI=1S/C21H26FN3O4/c1-23-21(25-11-15-4-5-18(26-2)10-19(15)27-3)24-7-6-14-8-17(22)9-16-12-28-13-29-20(14)16/h4-5,8-10H,6-7,11-13H2,1-3H3,(H2,23,24,25)
InChIKeyQUPMNVBBWUOFMF-UHFFFAOYSA-N
MW403.45 g/mol
LogP2.62
Rot. Bonds7

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

1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine (PubChem CID 111879495) has the molecular formula C21H26FN3O4 and a molecular weight of 403.45 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine
PubChem CID111879495
Molecular FormulaC21H26FN3O4
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine
SMILESC/N=C(/NCCc1cc(F)cc2c1OCOC2)NCc1ccc(OC)cc1OC
InChIInChI=1S/C21H26FN3O4/c1-23-21(25-11-15-4-5-18(26-2)10-19(15)27-3)24-7-6-14-8-17(22)9-16-12-28-13-29-20(14)16/h4-5,8-10H,6-7,11-13H2,1-3H3,(H2,23,24,25)
InChIKeyQUPMNVBBWUOFMF-UHFFFAOYSA-N
XLogP2.62
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377254
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377253
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-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556206
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111889916
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682159
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276989
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258497
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111339958
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-(3-ethoxypropyl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine
CID 111223147

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine (CID 111879495) is 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine is C/N=C(/NCCc1cc(F)cc2c1OCOC2)NCc1ccc(OC)cc1OC.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine?
The InChIKey is QUPMNVBBWUOFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O4/c1-23-21(25-11-15-4-5-18(26-2)10-19(15)27-3)24-7-6-14-8-17(22)9-16-12-28-13-29-20(14)16/h4-5,8-10H,6-7,11-13H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine?
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine has a molecular weight of 403.45 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111879495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).