1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C18H24IN3O2S — CID 111271046

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)s1)NCC1COc2ccccc2O1.I
InChIInChI=1S/C18H23N3O2S.HI/c1-3-19-18(21-11-15-9-8-13(2)24-15)20-10-14-12-22-16-6-4-5-7-17(16)23-14;/h4-9,14H,3,10-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyNJIVNVGTDZXTRS-UHFFFAOYSA-N
MW473.38 g/mol
LogP3.57
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111271046) has the molecular formula C18H24IN3O2S and a molecular weight of 473.38 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111271046
Molecular FormulaC18H24IN3O2S
Molecular Weight473.38 g/mol
Exact Mass473.06
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)s1)NCC1COc2ccccc2O1.I
InChIInChI=1S/C18H23N3O2S.HI/c1-3-19-18(21-11-15-9-8-13(2)24-15)20-10-14-12-22-16-6-4-5-7-17(16)23-14;/h4-9,14H,3,10-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyNJIVNVGTDZXTRS-UHFFFAOYSA-N
XLogP3.57
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 53.57
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide 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-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266924
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111271049
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111218124
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 111602358
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111270790
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111270207
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617450
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111271136
4-[[[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111270264
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[5-(4-methylphenyl)-1,3-oxazol-2-yl]methyl]guanidine
CID 111799630
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111270682
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586932

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111271046) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)s1)NCC1COc2ccccc2O1.I.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is NJIVNVGTDZXTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S.HI/c1-3-19-18(21-11-15-9-8-13(2)24-15)20-10-14-12-22-16-6-4-5-7-17(16)23-14;/h4-9,14H,3,10-12H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 473.38 g/mol, XLogP of 3.57, 5 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-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111271046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).