2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide

C18H22IN3O4 — CID 119117183

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/CC2COc3ccccc3O2)c1.I
InChIInChI=1S/C18H21N3O4.HI/c1-22-12-7-8-15(23-2)14(9-12)21-18(19)20-10-13-11-24-16-5-3-4-6-17(16)25-13;/h3-9,13H,10-11H2,1-2H3,(H3,19,20,21);1H
InChIKeyVRJPQKDJFYTZBR-UHFFFAOYSA-N
MW471.30 g/mol
LogP2.89
Rot. Bonds5

About 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide (PubChem CID 119117183) has the molecular formula C18H22IN3O4 and a molecular weight of 471.30 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
PubChem CID119117183
Molecular FormulaC18H22IN3O4
Molecular Weight471.30 g/mol
Exact Mass471.07
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/CC2COc3ccccc3O2)c1.I
InChIInChI=1S/C18H21N3O4.HI/c1-22-12-7-8-15(23-2)14(9-12)21-18(19)20-10-13-11-24-16-5-3-4-6-17(16)25-13;/h3-9,13H,10-11H2,1-2H3,(H3,19,20,21);1H
InChIKeyVRJPQKDJFYTZBR-UHFFFAOYSA-N
XLogP2.89
TPSA87.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.30
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111026750
1-(2,5-dimethoxyphenyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111022958
1-(2,5-dimethoxyphenyl)-2-[[(2R)-oxolan-2-yl]methyl]guanidine
CID 122097343
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide
CID 111026754
1-(2,5-dimethoxyphenyl)-2-[(4-ethylcyclohexyl)methyl]guanidine
CID 111076580
1-(2,5-dimethoxyphenyl)-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111065745
2-(3,4-dihydro-1H-isothiochromen-1-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 119146572
1-(2,5-dimethoxyphenyl)-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine
CID 111064688
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethoxybenzenesulfonamide
CID 51169117
1-(2,5-dimethoxyphenyl)-2-[3-(N-methylanilino)propyl]guanidine
CID 111029946
2-[[amino-(2,5-dimethoxyanilino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111031749
1-(2,5-dimethoxyphenyl)-2-[3-(dimethylamino)propyl]guanidine
CID 111023903

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide (CID 119117183) is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide is COc1ccc(OC)c(N/C(N)=N/CC2COc3ccccc3O2)c1.I.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide?
The InChIKey is VRJPQKDJFYTZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4.HI/c1-22-12-7-8-15(23-2)14(9-12)21-18(19)20-10-13-11-24-16-5-3-4-6-17(16)25-13;/h3-9,13H,10-11H2,1-2H3,(H3,19,20,21);1H.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide?
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide has a molecular weight of 471.30 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 119117183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).