2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine

C21H32N4O3 — CID 111919261

IUPAC2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine
SMILESCCN/C(=N\CCOc1ccc2c(c1)OCO2)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C21H32N4O3/c1-2-22-21(24-16-9-11-25(14-16)17-5-3-4-6-17)23-10-12-26-18-7-8-19-20(13-18)28-15-27-19/h7-8,13,16-17H,2-6,9-12,14-15H2,1H3,(H2,22,23,24)
InChIKeyLPLVCGXSIVJUNS-UHFFFAOYSA-N
MW388.51 g/mol
LogP2.37
Rot. Bonds7

About 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine

2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine (PubChem CID 111919261) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine
PubChem CID111919261
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine
SMILESCCN/C(=N\CCOc1ccc2c(c1)OCO2)NC1CCN(C2CCCC2)C1
InChIInChI=1S/C21H32N4O3/c1-2-22-21(24-16-9-11-25(14-16)17-5-3-4-6-17)23-10-12-26-18-7-8-19-20(13-18)28-15-27-19/h7-8,13,16-17H,2-6,9-12,14-15H2,1H3,(H2,22,23,24)
InChIKeyLPLVCGXSIVJUNS-UHFFFAOYSA-N
XLogP2.37
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-cyclopropyl-3-ethylguanidine
CID 110987930
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111919573
2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109440513
2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529386
1-(1-cyclopentylpyrrolidin-3-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethylguanidine
CID 111919963
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-(2-methoxyethyl)guanidine
CID 111919981
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111919980
1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine
CID 111918611
1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 111918610
N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111725927
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butyl-3-ethylguanidine
CID 111151244
tert-butyl N-[1-[N'-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111728974

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine (CID 111919261) is 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine is CCN/C(=N\CCOc1ccc2c(c1)OCO2)NC1CCN(C2CCCC2)C1.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine?
The InChIKey is LPLVCGXSIVJUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-2-22-21(24-16-9-11-25(14-16)17-5-3-4-6-17)23-10-12-26-18-7-8-19-20(13-18)28-15-27-19/h7-8,13,16-17H,2-6,9-12,14-15H2,1H3,(H2,22,23,24).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine?
2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine has a molecular weight of 388.51 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(1-cyclopentylpyrrolidin-3-yl)-3-ethylguanidine is sourced from PubChem (CID 111919261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).