2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine

C14H21N3O2 — CID 111226923

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine
SMILESCCCN/C(=N/Cc1ccc2c(c1)OCO2)NCC
InChIInChI=1S/C14H21N3O2/c1-3-7-16-14(15-4-2)17-9-11-5-6-12-13(8-11)19-10-18-12/h5-6,8H,3-4,7,9-10H2,1-2H3,(H2,15,16,17)
InChIKeySXNMYXBFGXFRDN-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.88
Rot. Bonds5

About 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine

2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine (PubChem CID 111226923) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine
PubChem CID111226923
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine
SMILESCCCN/C(=N/Cc1ccc2c(c1)OCO2)NCC
InChIInChI=1S/C14H21N3O2/c1-3-7-16-14(15-4-2)17-9-11-5-6-12-13(8-11)19-10-18-12/h5-6,8H,3-4,7,9-10H2,1-2H3,(H2,15,16,17)
InChIKeySXNMYXBFGXFRDN-UHFFFAOYSA-N
XLogP1.88
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-(1,3-benzodioxol-5-ylmethyl)-1-(2-cyclopropylethyl)-3-ethylguanidine
CID 111604643
2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111843348
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-ethylsulfonylethyl)guanidine
CID 111844069
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-methylsulfonylethyl)guanidine
CID 111843519
2-(1,3-benzodioxol-5-ylmethyl)-1-(2-cyclopropylethyl)-3-ethylguanidine;hydroiodide
CID 111604642
1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine
CID 116511200
2-(1,3-benzodioxol-5-ylmethyl)-1-[3-(diethylamino)propyl]-3-ethylguanidine;hydroiodide
CID 111845516
3-[[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111380804
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine;hydroiodide
CID 111843552
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
CID 111843377
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
CID 111845946
2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(5-chlorothiophen-2-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111843934

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine (CID 111226923) is 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine is CCCN/C(=N/Cc1ccc2c(c1)OCO2)NCC.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine?
The InChIKey is SXNMYXBFGXFRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-3-7-16-14(15-4-2)17-9-11-5-6-12-13(8-11)19-10-18-12/h5-6,8H,3-4,7,9-10H2,1-2H3,(H2,15,16,17).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine?
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine has a molecular weight of 263.34 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine is sourced from PubChem (CID 111226923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).