1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine

C18H23N3O3 — CID 111580511

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cc(C)oc1C)NCC1COc2ccccc2O1
InChIInChI=1S/C18H23N3O3/c1-12-8-14(13(2)23-12)9-20-18(19-3)21-10-15-11-22-16-6-4-5-7-17(16)24-15/h4-8,15H,9-11H2,1-3H3,(H2,19,20,21)
InChIKeyUFRJBXWWUSLAPX-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.40
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine (PubChem CID 111580511) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine
PubChem CID111580511
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cc(C)oc1C)NCC1COc2ccccc2O1
InChIInChI=1S/C18H23N3O3/c1-12-8-14(13(2)23-12)9-20-18(19-3)21-10-15-11-22-16-6-4-5-7-17(16)24-15/h4-8,15H,9-11H2,1-3H3,(H2,19,20,21)
InChIKeyUFRJBXWWUSLAPX-UHFFFAOYSA-N
XLogP2.40
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.40
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'}

Analyze 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-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

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[[4-(dimethylamino)-2-methylphenyl]methyl]-2-methylguanidine
CID 111795103
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-propylguanidine
CID 75371551
4-[[[N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111270651
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111270982
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine
CID 75468347
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-propan-2-ylguanidine
CID 111124711
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 110941406
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111270218
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(isoquinolin-1-ylmethyl)-2-methylguanidine
CID 111270043
1-(3-anilinopropyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine
CID 111270975
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707730
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine;hydroiodide
CID 111270358

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine (CID 111580511) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine is C/N=C(\NCc1cc(C)oc1C)NCC1COc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine?
The InChIKey is UFRJBXWWUSLAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-12-8-14(13(2)23-12)9-20-18(19-3)21-10-15-11-22-16-6-4-5-7-17(16)24-15/h4-8,15H,9-11H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine has a molecular weight of 329.40 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111580511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).