2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide

C19H22IN3O2 — CID 111034162

IUPAC2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
SMILESI.N/C(=N\CCc1ccc2c(c1)OCO2)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C19H21N3O2.HI/c20-19(22-16-6-5-14-2-1-3-15(14)11-16)21-9-8-13-4-7-17-18(10-13)24-12-23-17;/h4-7,10-11H,1-3,8-9,12H2,(H3,20,21,22);1H
InChIKeyLQYLHRYNDLCEFX-UHFFFAOYSA-N
MW451.31 g/mol
LogP3.49
Rot. Bonds4

About 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide

2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide (PubChem CID 111034162) has the molecular formula C19H22IN3O2 and a molecular weight of 451.31 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
PubChem CID111034162
Molecular FormulaC19H22IN3O2
Molecular Weight451.31 g/mol
Exact Mass451.08
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide
SMILESI.N/C(=N\CCc1ccc2c(c1)OCO2)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C19H21N3O2.HI/c20-19(22-16-6-5-14-2-1-3-15(14)11-16)21-9-8-13-4-7-17-18(10-13)24-12-23-17;/h4-7,10-11H,1-3,8-9,12H2,(H3,20,21,22);1H
InChIKeyLQYLHRYNDLCEFX-UHFFFAOYSA-N
XLogP3.49
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.31
LogP ≤ 53.49
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-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine;hydroiodide
CID 110913853
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine
CID 110913854
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2,3-dihydro-1H-inden-5-ylmethyl)guanidine
CID 111071256
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111046955
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 17249590
3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111819585
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111811277
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-[ethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111085772
1-(2,3-dihydro-1H-inden-5-yl)-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]guanidine;hydroiodide
CID 119159418
2-[2-(1,3-benzodioxol-5-yl)ethyl]guanidine;hydrochloride
CID 141469452
3-[2-[[amino-(2,3-dihydro-1H-inden-5-ylamino)methylidene]amino]ethyl]-N-methylbenzamide
CID 111817606
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-propan-2-yloxyethyl)guanidine;hydroiodide
CID 110032707

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide (CID 111034162) is 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide is I.N/C(=N\CCc1ccc2c(c1)OCO2)Nc1ccc2c(c1)CCC2.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide?
The InChIKey is LQYLHRYNDLCEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2.HI/c20-19(22-16-6-5-14-2-1-3-15(14)11-16)21-9-8-13-4-7-17-18(10-13)24-12-23-17;/h4-7,10-11H,1-3,8-9,12H2,(H3,20,21,22);1H.
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide?
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide has a molecular weight of 451.31 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2,3-dihydro-1H-inden-5-yl)guanidine;hydroiodide is sourced from PubChem (CID 111034162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).