1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine;hydroiodide

C17H28IN3O3 — CID 111319939

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CC(C)CO)N(C)Cc1ccc2c(c1)OCCO2.I
InChIInChI=1S/C17H27N3O3.HI/c1-4-18-17(19-10-13(2)12-21)20(3)11-14-5-6-15-16(9-14)23-8-7-22-15;/h5-6,9,13,21H,4,7-8,10-12H2,1-3H3,(H,18,19);1H
InChIKeyZMBIRWVAHRAAHQ-UHFFFAOYSA-N
MW449.33 g/mol
LogP2.10
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine;hydroiodide

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine;hydroiodide (PubChem CID 111319939) has the molecular formula C17H28IN3O3 and a molecular weight of 449.33 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine;hydroiodide
PubChem CID111319939
Molecular FormulaC17H28IN3O3
Molecular Weight449.33 g/mol
Exact Mass449.12
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CC(C)CO)N(C)Cc1ccc2c(c1)OCCO2.I
InChIInChI=1S/C17H27N3O3.HI/c1-4-18-17(19-10-13(2)12-21)20(3)11-14-5-6-15-16(9-14)23-8-7-22-15;/h5-6,9,13,21H,4,7-8,10-12H2,1-3H3,(H,18,19);1H
InChIKeyZMBIRWVAHRAAHQ-UHFFFAOYSA-N
XLogP2.10
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 52.10
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'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111515536
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111515525
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-1-methylthiourea
CID 8676777
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-(3-hydroxyphenyl)ethyl]-1-methylguanidine
CID 111367931
N-[2-[[N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111319903
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-1-methylguanidine
CID 111982039
1-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111367922
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111294188
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-ethylguanidine
CID 62363493
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111286076
3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111286130
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-3-(2-methylpropyl)urea
CID 47128112

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine;hydroiodide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine;hydroiodide (CID 111319939) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine;hydroiodide is CCN/C(=N\CC(C)CO)N(C)Cc1ccc2c(c1)OCCO2.I.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine;hydroiodide?
The InChIKey is ZMBIRWVAHRAAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3.HI/c1-4-18-17(19-10-13(2)12-21)20(3)11-14-5-6-15-16(9-14)23-8-7-22-15;/h5-6,9,13,21H,4,7-8,10-12H2,1-3H3,(H,18,19);1H.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine;hydroiodide?
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine;hydroiodide has a molecular weight of 449.33 g/mol, XLogP of 2.10, 6 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-6-ylmethyl)-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111319939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).