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

C17H20IN3O2 — CID 111026754

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/CC2COc3ccccc3O2)c1.I
InChIInChI=1S/C17H19N3O2.HI/c1-12-5-4-6-13(9-12)20-17(18)19-10-14-11-21-15-7-2-3-8-16(15)22-14;/h2-9,14H,10-11H2,1H3,(H3,18,19,20);1H
InChIKeyATDVRWZCHFBAAV-UHFFFAOYSA-N
MW425.27 g/mol
LogP3.18
Rot. Bonds3

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

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide (PubChem CID 111026754) has the molecular formula C17H20IN3O2 and a molecular weight of 425.27 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide
PubChem CID111026754
Molecular FormulaC17H20IN3O2
Molecular Weight425.27 g/mol
Exact Mass425.06
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/CC2COc3ccccc3O2)c1.I
InChIInChI=1S/C17H19N3O2.HI/c1-12-5-4-6-13(9-12)20-17(18)19-10-14-11-21-15-7-2-3-8-16(15)22-14;/h2-9,14H,10-11H2,1H3,(H3,18,19,20);1H
InChIKeyATDVRWZCHFBAAV-UHFFFAOYSA-N
XLogP3.18
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.27
LogP ≤ 53.18
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'}, {'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
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 119117183
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-3-(3-methylphenyl)urea
CID 51179251
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-N-(3-methylphenyl)acetamide
CID 40791115
1-(3-methylphenyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111045993
1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111022869
2-butyl-1-(3-methylphenyl)guanidine;hydroiodide
CID 111023150
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111026780
1-(3-methylphenyl)-2-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111085378
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbenzamide
CID 7758589
2-(3-cyclopentylpropyl)-1-(3-methylphenyl)guanidine;hydroiodide
CID 111062736
2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111074876

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide (CID 111026754) is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide is Cc1cccc(N/C(N)=N/CC2COc3ccccc3O2)c1.I.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide?
The InChIKey is ATDVRWZCHFBAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2.HI/c1-12-5-4-6-13(9-12)20-17(18)19-10-14-11-21-15-7-2-3-8-16(15)22-14;/h2-9,14H,10-11H2,1H3,(H3,18,19,20);1H.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide?
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide has a molecular weight of 425.27 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-methylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111026754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).