1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2-ethylbutyl)-2-methylguanidine

C17H27N3O3 — CID 111890683

IUPAC1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2-ethylbutyl)-2-methylguanidine
SMILESCCC(CC)CN/C(=N\C)NCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C17H27N3O3/c1-4-13(5-2)11-20-17(18-3)19-8-9-21-14-6-7-15-16(10-14)23-12-22-15/h6-7,10,13H,4-5,8-9,11-12H2,1-3H3,(H2,18,19,20)
InChIKeyARSVZYYBQUILNC-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.40
Rot. Bonds8

About 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2-ethylbutyl)-2-methylguanidine

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2-ethylbutyl)-2-methylguanidine (PubChem CID 111890683) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2-ethylbutyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2-ethylbutyl)-2-methylguanidine
PubChem CID111890683
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2-ethylbutyl)-2-methylguanidine
SMILESCCC(CC)CN/C(=N\C)NCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C17H27N3O3/c1-4-13(5-2)11-20-17(18-3)19-8-9-21-14-6-7-15-16(10-14)23-12-22-15/h6-7,10,13H,4-5,8-9,11-12H2,1-3H3,(H2,18,19,20)
InChIKeyARSVZYYBQUILNC-UHFFFAOYSA-N
XLogP2.40
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474078
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110964614
tert-butyl N-[2-[[N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883912
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111176467
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377493
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111844692
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111340358
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111251506
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111892686
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111700804
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645598
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528120

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2-ethylbutyl)-2-methylguanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2-ethylbutyl)-2-methylguanidine (CID 111890683) is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2-ethylbutyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2-ethylbutyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2-ethylbutyl)-2-methylguanidine is CCC(CC)CN/C(=N\C)NCCOc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2-ethylbutyl)-2-methylguanidine?
The InChIKey is ARSVZYYBQUILNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-4-13(5-2)11-20-17(18-3)19-8-9-21-14-6-7-15-16(10-14)23-12-22-15/h6-7,10,13H,4-5,8-9,11-12H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2-ethylbutyl)-2-methylguanidine?
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2-ethylbutyl)-2-methylguanidine has a molecular weight of 321.42 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2-ethylbutyl)-2-methylguanidine is sourced from PubChem (CID 111890683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).