1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine

C18H23N3O3 — CID 111354784

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine
SMILESCCN/C(=N\CCc1ccco1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H23N3O3/c1-2-19-18(21-10-8-15-4-3-11-22-15)20-9-7-14-5-6-16-17(12-14)24-13-23-16/h3-6,11-12H,2,7-10,13H2,1H3,(H2,19,20,21)
InChIKeySKGIFZFJNUGTBT-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.35
Rot. Bonds7

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine (PubChem CID 111354784) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine
PubChem CID111354784
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine
SMILESCCN/C(=N\CCc1ccco1)NCCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H23N3O3/c1-2-19-18(21-10-8-15-4-3-11-22-15)20-9-7-14-5-6-16-17(12-14)24-13-23-16/h3-6,11-12H,2,7-10,13H2,1H3,(H2,19,20,21)
InChIKeySKGIFZFJNUGTBT-UHFFFAOYSA-N
XLogP2.35
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine
CID 111777340
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111353749
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine
CID 111381039
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111380429
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111379294
N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111380988
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111379966
1-ethyl-2-[2-(furan-2-yl)ethyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111354881
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111380739
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(cyclopropylmethyl)-3-ethylguanidine
CID 111380131
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111380376
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111379546

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine (CID 111354784) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine is CCN/C(=N\CCc1ccco1)NCCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine?
The InChIKey is SKGIFZFJNUGTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-2-19-18(21-10-8-15-4-3-11-22-15)20-9-7-14-5-6-16-17(12-14)24-13-23-16/h3-6,11-12H,2,7-10,13H2,1H3,(H2,19,20,21).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine has a molecular weight of 329.40 g/mol, XLogP of 2.35, 7 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-yl)ethyl]-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine is sourced from PubChem (CID 111354784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).