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

C20H26FN3O2S — CID 111673054

IUPAC1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
SMILESC/N=C(/NCCc1cc(F)cc2c1OCOC2)NCC(C)Cc1cccs1
InChIInChI=1S/C20H26FN3O2S/c1-14(8-18-4-3-7-27-18)11-24-20(22-2)23-6-5-15-9-17(21)10-16-12-25-13-26-19(15)16/h3-4,7,9-10,14H,5-6,8,11-13H2,1-2H3,(H2,22,23,24)
InChIKeyZJKVDEIXTJPVTA-UHFFFAOYSA-N
MW391.51 g/mol
LogP3.34
Rot. Bonds7

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

1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine (PubChem CID 111673054) has the molecular formula C20H26FN3O2S and a molecular weight of 391.51 g/mol. Its IUPAC name is 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
PubChem CID111673054
Molecular FormulaC20H26FN3O2S
Molecular Weight391.51 g/mol
Exact Mass391.17
IUPAC Name1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine
SMILESC/N=C(/NCCc1cc(F)cc2c1OCOC2)NCC(C)Cc1cccs1
InChIInChI=1S/C20H26FN3O2S/c1-14(8-18-4-3-7-27-18)11-24-20(22-2)23-6-5-15-9-17(21)10-16-12-25-13-26-19(15)16/h3-4,7,9-10,14H,5-6,8,11-13H2,1-2H3,(H2,22,23,24)
InChIKeyZJKVDEIXTJPVTA-UHFFFAOYSA-N
XLogP3.34
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.34
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-(thiophen-2-ylmethyl)guanidine
CID 111258497
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703023
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-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326167
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111516658
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682159
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111510571
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199169
1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111691157
2-(4-fluorophenyl)-N-[2-[[N'-methyl-N-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]acetamide
CID 111673748
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]-3-(1-thiophen-2-ylpropyl)urea
CID 87037058

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine?
The IUPAC name of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine (CID 111673054) is 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine.
What is the SMILES notation for 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine?
The canonical SMILES for 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine is C/N=C(/NCCc1cc(F)cc2c1OCOC2)NCC(C)Cc1cccs1.
What is the InChIKey of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine?
The InChIKey is ZJKVDEIXTJPVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2S/c1-14(8-18-4-3-7-27-18)11-24-20(22-2)23-6-5-15-9-17(21)10-16-12-25-13-26-19(15)16/h3-4,7,9-10,14H,5-6,8,11-13H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine?
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine has a molecular weight of 391.51 g/mol, XLogP of 3.34, 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-methyl-3-thiophen-2-ylpropyl)guanidine is sourced from PubChem (CID 111673054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).