2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine

C18H30N4O3 — CID 111270411

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine
SMILESCCN/C(=N\CC1COc2ccccc2O1)NCCN(C)CCOC
InChIInChI=1S/C18H30N4O3/c1-4-19-18(20-9-10-22(2)11-12-23-3)21-13-15-14-24-16-7-5-6-8-17(16)25-15/h5-8,15H,4,9-14H2,1-3H3,(H2,19,20,21)
InChIKeyCHNVLTRGLNQZDP-UHFFFAOYSA-N
MW350.46 g/mol
LogP0.96
Rot. Bonds9

About 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine (PubChem CID 111270411) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine
PubChem CID111270411
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine
SMILESCCN/C(=N\CC1COc2ccccc2O1)NCCN(C)CCOC
InChIInChI=1S/C18H30N4O3/c1-4-19-18(20-9-10-22(2)11-12-23-3)21-13-15-14-24-16-7-5-6-8-17(16)25-15/h5-8,15H,4,9-14H2,1-3H3,(H2,19,20,21)
InChIKeyCHNVLTRGLNQZDP-UHFFFAOYSA-N
XLogP0.96
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 50.96
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

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111225000
1-[3-(diethylamino)propyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine
CID 111270997
1-[4-(diethylamino)butyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine
CID 111270835
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111271152
2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]guanidine
CID 111950515
N-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111271125
1-[2-(benzenesulfinyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine;hydroiodide
CID 111783720
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111270863
N-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111270714
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111270836
3-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670260
3-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632785

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine (CID 111270411) is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine is CCN/C(=N\CC1COc2ccccc2O1)NCCN(C)CCOC.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine?
The InChIKey is CHNVLTRGLNQZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3/c1-4-19-18(20-9-10-22(2)11-12-23-3)21-13-15-14-24-16-7-5-6-8-17(16)25-15/h5-8,15H,4,9-14H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine?
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine has a molecular weight of 350.46 g/mol, XLogP of 0.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine is sourced from PubChem (CID 111270411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).