2-(1,3-benzodioxol-4-ylmethyl)-1-(diaminomethylidene)guanidine

C10H13N5O2 — CID 83035082

IUPAC2-(1,3-benzodioxol-4-ylmethyl)-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N/Cc1cccc2c1OCO2
InChIInChI=1S/C10H13N5O2/c11-9(12)15-10(13)14-4-6-2-1-3-7-8(6)17-5-16-7/h1-3H,4-5H2,(H6,11,12,13,14,15)
InChIKeyLKMHRZOHTWRYKT-UHFFFAOYSA-N
MW235.25 g/mol
LogP-0.50
Rot. Bonds2

About 2-(1,3-benzodioxol-4-ylmethyl)-1-(diaminomethylidene)guanidine

2-(1,3-benzodioxol-4-ylmethyl)-1-(diaminomethylidene)guanidine (PubChem CID 83035082) has the molecular formula C10H13N5O2 and a molecular weight of 235.25 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-4-ylmethyl)-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-4-ylmethyl)-1-(diaminomethylidene)guanidine
PubChem CID83035082
Molecular FormulaC10H13N5O2
Molecular Weight235.25 g/mol
Exact Mass235.11
IUPAC Name2-(1,3-benzodioxol-4-ylmethyl)-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N/Cc1cccc2c1OCO2
InChIInChI=1S/C10H13N5O2/c11-9(12)15-10(13)14-4-6-2-1-3-7-8(6)17-5-16-7/h1-3H,4-5H2,(H6,11,12,13,14,15)
InChIKeyLKMHRZOHTWRYKT-UHFFFAOYSA-N
XLogP-0.50
TPSA121.24 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-(1,3-benzodioxol-4-ylmethyl)-1-(diaminomethylidene)guanidine 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-4-ylmethyl)-1-(2-methylprop-2-enyl)guanidine
CID 119119796
2-(1,3-benzodioxol-5-ylmethyl)-1-(diaminomethylidene)guanidine;hydrochloride
CID 18950021
4-(bromomethyl)-1,3-benzodioxole
CID 22505967
(E)-3-(1,3-benzodioxol-4-yl)-N-(diaminomethylidene)prop-2-enamide
CID 15940935
N'-(1,3-benzodioxol-4-ylmethyl)ethane-1,2-diamine
CID 60888930
2-amino-N-(1,3-benzodioxol-4-ylmethyl)acetamide;hydrochloride
CID 119298911
2-(1,3-benzodioxol-4-ylmethylamino)-2-(hydroxymethyl)propane-1,3-diol
CID 107850799
3-(1,3-benzodioxol-4-ylmethylamino)butanamide
CID 115676498
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)propanamide
CID 61211159
2-(1,3-benzodioxol-4-yl)acetaldehyde
CID 23424128
1-(1,3-benzodioxol-4-ylmethyl)cyclopropane-1-carboxylic acid
CID 83822299
3-(1,3-benzodioxol-4-ylmethylamino)-2,3-dimethylbutan-2-ol
CID 114155406

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-4-ylmethyl)-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-(1,3-benzodioxol-4-ylmethyl)-1-(diaminomethylidene)guanidine (CID 83035082) is 2-(1,3-benzodioxol-4-ylmethyl)-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-(1,3-benzodioxol-4-ylmethyl)-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-(1,3-benzodioxol-4-ylmethyl)-1-(diaminomethylidene)guanidine is NC(N)=N/C(N)=N/Cc1cccc2c1OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-4-ylmethyl)-1-(diaminomethylidene)guanidine?
The InChIKey is LKMHRZOHTWRYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2/c11-9(12)15-10(13)14-4-6-2-1-3-7-8(6)17-5-16-7/h1-3H,4-5H2,(H6,11,12,13,14,15).
What are the key properties of 2-(1,3-benzodioxol-4-ylmethyl)-1-(diaminomethylidene)guanidine?
2-(1,3-benzodioxol-4-ylmethyl)-1-(diaminomethylidene)guanidine has a molecular weight of 235.25 g/mol, XLogP of -0.50, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-4-ylmethyl)-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 83035082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).