2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethylguanidine

C13H19N3O2 — CID 62363493

IUPAC2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethylguanidine
SMILESCCN/C(N)=N/CCc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H19N3O2/c1-2-15-13(14)16-6-5-10-3-4-11-12(9-10)18-8-7-17-11/h3-4,9H,2,5-8H2,1H3,(H3,14,15,16)
InChIKeyMYTQTOAWBZQSJV-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.92
Rot. Bonds4

About 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethylguanidine

2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethylguanidine (PubChem CID 62363493) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethylguanidine.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethylguanidine
PubChem CID62363493
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethylguanidine
SMILESCCN/C(N)=N/CCc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H19N3O2/c1-2-15-13(14)16-6-5-10-3-4-11-12(9-10)18-8-7-17-11/h3-4,9H,2,5-8H2,1H3,(H3,14,15,16)
InChIKeyMYTQTOAWBZQSJV-UHFFFAOYSA-N
XLogP0.92
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.92
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-cyclopentyl-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]guanidine
CID 62364271
1-amino-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-propan-2-ylguanidine
CID 116512106
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylpropanamide
CID 53288864
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119144333
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-1,1-dimethylguanidine
CID 75423793
2-[2-(3-chlorophenyl)ethyl]-1-ethylguanidine
CID 111031390
2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethylguanidine
CID 111026082
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine
CID 110913854
2-[2-(1,3-benzodioxol-5-yl)ethyl]guanidine;hydrochloride
CID 141469452
2-[2-(3,5-difluorophenyl)ethyl]-1-ethylguanidine
CID 62616143
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine;hydroiodide
CID 110913853
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-prop-2-enylguanidine
CID 136925978

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethylguanidine?
The IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethylguanidine (CID 62363493) is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethylguanidine.
What is the SMILES notation for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethylguanidine?
The canonical SMILES for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethylguanidine is CCN/C(N)=N/CCc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethylguanidine?
The InChIKey is MYTQTOAWBZQSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-2-15-13(14)16-6-5-10-3-4-11-12(9-10)18-8-7-17-11/h3-4,9H,2,5-8H2,1H3,(H3,14,15,16).
What are the key properties of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethylguanidine?
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethylguanidine has a molecular weight of 249.31 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethylguanidine is sourced from PubChem (CID 62363493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).