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

C16H25N3O3 — CID 111151244

IUPAC1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butyl-3-ethylguanidine
SMILESCCCC/N=C(\NCC)NCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C16H25N3O3/c1-3-5-8-18-16(17-4-2)19-9-10-20-13-6-7-14-15(11-13)22-12-21-14/h6-7,11H,3-5,8-10,12H2,1-2H3,(H2,17,18,19)
InChIKeyIQMKWCRSTGSCDK-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.15
Rot. Bonds8

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

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butyl-3-ethylguanidine (PubChem CID 111151244) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butyl-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butyl-3-ethylguanidine
PubChem CID111151244
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butyl-3-ethylguanidine
SMILESCCCC/N=C(\NCC)NCCOc1ccc2c(c1)OCO2
InChIInChI=1S/C16H25N3O3/c1-3-5-8-18-16(17-4-2)19-9-10-20-13-6-7-14-15(11-13)22-12-21-14/h6-7,11H,3-5,8-10,12H2,1-2H3,(H2,17,18,19)
InChIKeyIQMKWCRSTGSCDK-UHFFFAOYSA-N
XLogP2.15
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.15
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-(4-ethoxybutyl)-3-ethylguanidine
CID 111944767
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butylguanidine;hydroiodide
CID 111072004
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
2-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-cyclopropyl-3-ethylguanidine
CID 110987930
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]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675594
2-butyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide
CID 111151555
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374044
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111379546
3-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-butyl-1-methylurea
CID 112975151

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butyl-3-ethylguanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butyl-3-ethylguanidine (CID 111151244) is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butyl-3-ethylguanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butyl-3-ethylguanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butyl-3-ethylguanidine is CCCC/N=C(\NCC)NCCOc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butyl-3-ethylguanidine?
The InChIKey is IQMKWCRSTGSCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-3-5-8-18-16(17-4-2)19-9-10-20-13-6-7-14-15(11-13)22-12-21-14/h6-7,11H,3-5,8-10,12H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butyl-3-ethylguanidine?
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-butyl-3-ethylguanidine has a molecular weight of 307.39 g/mol, XLogP of 2.15, 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]-2-butyl-3-ethylguanidine is sourced from PubChem (CID 111151244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).