1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine

C11H16N4O2 — CID 116511200

IUPAC1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NN
InChIInChI=1S/C11H16N4O2/c1-2-13-11(15-12)14-6-8-3-4-9-10(5-8)17-7-16-9/h3-5H,2,6-7,12H2,1H3,(H2,13,14,15)
InChIKeyMAGRRAPCXVDKFL-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.34
Rot. Bonds3

About 1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine

1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine (PubChem CID 116511200) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine.

Molecular Properties

Compound Name1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine
PubChem CID116511200
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NN
InChIInChI=1S/C11H16N4O2/c1-2-13-11(15-12)14-6-8-3-4-9-10(5-8)17-7-16-9/h3-5H,2,6-7,12H2,1H3,(H2,13,14,15)
InChIKeyMAGRRAPCXVDKFL-UHFFFAOYSA-N
XLogP0.34
TPSA80.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine
CID 111226923
1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-(3-ethoxypropyl)guanidine
CID 116511199
1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxypropyl)guanidine
CID 116511203
2-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110988591
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
CID 111843377
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
4-[[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]benzamide
CID 111845981
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
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine
CID 111997741

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine?
The IUPAC name of 1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine (CID 116511200) is 1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine.
What is the SMILES notation for 1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine?
The canonical SMILES for 1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine is CCN/C(=N\Cc1ccc2c(c1)OCO2)NN.
What is the InChIKey of 1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine?
The InChIKey is MAGRRAPCXVDKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-2-13-11(15-12)14-6-8-3-4-9-10(5-8)17-7-16-9/h3-5H,2,6-7,12H2,1H3,(H2,13,14,15).
What are the key properties of 1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine?
1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine has a molecular weight of 236.27 g/mol, XLogP of 0.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine is sourced from PubChem (CID 116511200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).