1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine

C18H29N3O4 — CID 111944767

IUPAC1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine
SMILESCCN/C(=N\CCCCOCC)NCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C18H29N3O4/c1-3-19-18(20-9-5-6-11-22-4-2)21-10-12-23-15-7-8-16-17(13-15)25-14-24-16/h7-8,13H,3-6,9-12,14H2,1-2H3,(H2,19,20,21)
InChIKeyWMSXWZPSBSGEKW-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.17
Rot. Bonds11

About 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine (PubChem CID 111944767) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine
PubChem CID111944767
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine
SMILESCCN/C(=N\CCCCOCC)NCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C18H29N3O4/c1-3-19-18(20-9-5-6-11-22-4-2)21-10-12-23-15-7-8-16-17(13-15)25-14-24-16/h7-8,13H,3-6,9-12,14H2,1-2H3,(H2,19,20,21)
InChIKeyWMSXWZPSBSGEKW-UHFFFAOYSA-N
XLogP2.17
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.17
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

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butyl-3-ethylguanidine
CID 111151244
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111379546
1-[2-(4-bromophenoxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine
CID 111945189
2-(4-ethoxybutyl)-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005039
2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-cyclopropyl-3-ethylguanidine
CID 110987930
1-[2-(3-chlorophenoxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine
CID 111944851
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191649
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111213404
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937367
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109493621
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butylguanidine;hydroiodide
CID 111072004
2-(4-ethoxybutyl)-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896119

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine (CID 111944767) is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine is CCN/C(=N\CCCCOCC)NCCOc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine?
The InChIKey is WMSXWZPSBSGEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-3-19-18(20-9-5-6-11-22-4-2)21-10-12-23-15-7-8-16-17(13-15)25-14-24-16/h7-8,13H,3-6,9-12,14H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine?
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine has a molecular weight of 351.45 g/mol, XLogP of 2.17, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine is sourced from PubChem (CID 111944767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).