2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine

C21H24N6O3 — CID 111764793

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine
SMILESCCN/C(=N\CC1COc2ccccc2O1)NCCc1noc(-c2ccccn2)n1
InChIInChI=1S/C21H24N6O3/c1-2-22-21(25-13-15-14-28-17-8-3-4-9-18(17)29-15)24-12-10-19-26-20(30-27-19)16-7-5-6-11-23-16/h3-9,11,15H,2,10,12-14H2,1H3,(H2,22,24,25)
InChIKeyLEDHMBTXVCMKLB-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.07
Rot. Bonds7

About 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine (PubChem CID 111764793) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine
PubChem CID111764793
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine
SMILESCCN/C(=N\CC1COc2ccccc2O1)NCCc1noc(-c2ccccn2)n1
InChIInChI=1S/C21H24N6O3/c1-2-22-21(25-13-15-14-28-17-8-3-4-9-18(17)29-15)24-12-10-19-26-20(30-27-19)16-7-5-6-11-23-16/h3-9,11,15H,2,10,12-14H2,1H3,(H2,22,24,25)
InChIKeyLEDHMBTXVCMKLB-UHFFFAOYSA-N
XLogP2.07
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-ethyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
CID 111270490
1-ethyl-2-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide
CID 111767156
1-ethyl-2-(3-methylbutyl)-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine
CID 111759213
1,3-diethyl-2-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide
CID 111427089
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111270328
1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide
CID 111765826
1-ethyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111768222
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
3-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670260
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine
CID 109419580
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-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine (CID 111764793) is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine is CCN/C(=N\CC1COc2ccccc2O1)NCCc1noc(-c2ccccn2)n1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine?
The InChIKey is LEDHMBTXVCMKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-2-22-21(25-13-15-14-28-17-8-3-4-9-18(17)29-15)24-12-10-19-26-20(30-27-19)16-7-5-6-11-23-16/h3-9,11,15H,2,10,12-14H2,1H3,(H2,22,24,25).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine?
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-ethyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine has a molecular weight of 408.46 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine is sourced from PubChem (CID 111764793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).