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

C21H26FN3O2 — CID 110949936

IUPAC1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-phenylethyl)guanidine
SMILESCCN/C(=N\CCc1cc(F)cc2c1OCOC2)NC(C)c1ccccc1
InChIInChI=1S/C21H26FN3O2/c1-3-23-21(25-15(2)16-7-5-4-6-8-16)24-10-9-17-11-19(22)12-18-13-26-14-27-20(17)18/h4-8,11-12,15H,3,9-10,13-14H2,1-2H3,(H2,23,24,25)
InChIKeyMPUYIMNLJKMVBR-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.55
Rot. Bonds6

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

1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-phenylethyl)guanidine (PubChem CID 110949936) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is 1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-phenylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-phenylethyl)guanidine
PubChem CID110949936
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-phenylethyl)guanidine
SMILESCCN/C(=N\CCc1cc(F)cc2c1OCOC2)NC(C)c1ccccc1
InChIInChI=1S/C21H26FN3O2/c1-3-23-21(25-15(2)16-7-5-4-6-8-16)24-10-9-17-11-19(22)12-18-13-26-14-27-20(17)18/h4-8,11-12,15H,3,9-10,13-14H2,1-2H3,(H2,23,24,25)
InChIKeyMPUYIMNLJKMVBR-UHFFFAOYSA-N
XLogP3.55
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.55
H-Bond Donors ≤ 52
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

1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 75371558
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[2-(2-fluorophenyl)ethyl]guanidine
CID 111361837
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-phenylpropyl)guanidine;hydroiodide
CID 111198623
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109409436
1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(4-methylcyclohexyl)guanidine
CID 111255619
1-benzyl-3-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-methylguanidine;hydroiodide
CID 110951793
N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961978
N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956609
1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111888588
1-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 119131003
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide
CID 119130526
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110976372

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-phenylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-phenylethyl)guanidine (CID 110949936) is 1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-phenylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-phenylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-phenylethyl)guanidine is CCN/C(=N\CCc1cc(F)cc2c1OCOC2)NC(C)c1ccccc1.
What is the InChIKey of 1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-phenylethyl)guanidine?
The InChIKey is MPUYIMNLJKMVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2/c1-3-23-21(25-15(2)16-7-5-4-6-8-16)24-10-9-17-11-19(22)12-18-13-26-14-27-20(17)18/h4-8,11-12,15H,3,9-10,13-14H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-phenylethyl)guanidine?
1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-phenylethyl)guanidine has a molecular weight of 371.46 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(1-phenylethyl)guanidine is sourced from PubChem (CID 110949936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).