1-(1,3-benzodioxol-5-yl)-2-methylguanidine

C9H11N3O2 — CID 62379596

IUPAC1-(1,3-benzodioxol-5-yl)-2-methylguanidine
SMILESC/N=C(\N)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C9H11N3O2/c1-11-9(10)12-6-2-3-7-8(4-6)14-5-13-7/h2-4H,5H2,1H3,(H3,10,11,12)
InChIKeyYDZSCSXKZPKRIJ-UHFFFAOYSA-N
MW193.21 g/mol
LogP0.77
Rot. Bonds1

About 1-(1,3-benzodioxol-5-yl)-2-methylguanidine

1-(1,3-benzodioxol-5-yl)-2-methylguanidine (PubChem CID 62379596) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-methylguanidine
PubChem CID62379596
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-methylguanidine
SMILESC/N=C(\N)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C9H11N3O2/c1-11-9(10)12-6-2-3-7-8(4-6)14-5-13-7/h2-4H,5H2,1H3,(H3,10,11,12)
InChIKeyYDZSCSXKZPKRIJ-UHFFFAOYSA-N
XLogP0.77
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 50.77
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'}

Analyze 1-(1,3-benzodioxol-5-yl)-2-methylguanidine 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

(2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide
CID 22690584
N-(1,3-benzodioxol-5-yl)-2-hydrazinyl-2-oxoacetamide
CID 4774594
2-amino-N-(1,3-benzodioxol-5-yl)acetamide
CID 22690417
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442
1-(1,3-benzodioxol-5-yl)-3-(4-ethylphenyl)urea
CID 6466543
N-(1,3-benzodioxol-5-yl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76919903
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)butanamide
CID 79025249
1-amino-3-(1,3-benzodioxol-5-yl)-2-cyclopropylguanidine
CID 116511344
1-(1,3-benzodioxol-5-ylcarbamoyl)-1,3-dimethylurea
CID 12876416
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77060708
1-[amino-(1,3-benzodioxol-5-ylamino)methylidene]-2-[(3,4-dichlorophenyl)methyl]guanidine;hydrochloride
CID 158835764
(2R)-2-amino-N-(1,3-benzodioxol-5-yl)-3-methylsulfanylpropanamide
CID 139602945

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-methylguanidine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-methylguanidine (CID 62379596) is 1-(1,3-benzodioxol-5-yl)-2-methylguanidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-methylguanidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-methylguanidine is C/N=C(\N)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-methylguanidine?
The InChIKey is YDZSCSXKZPKRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c1-11-9(10)12-6-2-3-7-8(4-6)14-5-13-7/h2-4H,5H2,1H3,(H3,10,11,12).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-methylguanidine?
1-(1,3-benzodioxol-5-yl)-2-methylguanidine has a molecular weight of 193.21 g/mol, XLogP of 0.77, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-methylguanidine is sourced from PubChem (CID 62379596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).