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

C19H24FN3O2S — CID 111703023

IUPAC1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
SMILESC/N=C(/NCCc1cc(F)cc2c1OCOC2)NCC(C)c1ccsc1
InChIInChI=1S/C19H24FN3O2S/c1-13(15-4-6-26-11-15)9-23-19(21-2)22-5-3-14-7-17(20)8-16-10-24-12-25-18(14)16/h4,6-8,11,13H,3,5,9-10,12H2,1-2H3,(H2,21,22,23)
InChIKeySGFMXFOHNJUZFQ-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.26
Rot. Bonds6

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

1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine (PubChem CID 111703023) has the molecular formula C19H24FN3O2S and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
PubChem CID111703023
Molecular FormulaC19H24FN3O2S
Molecular Weight377.49 g/mol
Exact Mass377.16
IUPAC Name1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
SMILESC/N=C(/NCCc1cc(F)cc2c1OCOC2)NCC(C)c1ccsc1
InChIInChI=1S/C19H24FN3O2S/c1-13(15-4-6-26-11-15)9-23-19(21-2)22-5-3-14-7-17(20)8-16-10-24-12-25-18(14)16/h4,6-8,11,13H,3,5,9-10,12H2,1-2H3,(H2,21,22,23)
InChIKeySGFMXFOHNJUZFQ-UHFFFAOYSA-N
XLogP3.26
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.26
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-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111622247
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673054
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326167
1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111691157
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]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682159
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-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610982
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
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-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377254

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine?
The IUPAC name of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine (CID 111703023) is 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine.
What is the SMILES notation for 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine?
The canonical SMILES for 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine is C/N=C(/NCCc1cc(F)cc2c1OCOC2)NCC(C)c1ccsc1.
What is the InChIKey of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine?
The InChIKey is SGFMXFOHNJUZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O2S/c1-13(15-4-6-26-11-15)9-23-19(21-2)22-5-3-14-7-17(20)8-16-10-24-12-25-18(14)16/h4,6-8,11,13H,3,5,9-10,12H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine?
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine has a molecular weight of 377.49 g/mol, XLogP of 3.26, 6 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-thiophen-3-ylpropyl)guanidine is sourced from PubChem (CID 111703023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).