1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide

C20H24IN3O4 — CID 119131385

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc2c(c1)OCCO2)NCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C20H23N3O4.HI/c1-21-20(23-12-15-3-5-17-19(11-15)27-13-26-17)22-7-6-14-2-4-16-18(10-14)25-9-8-24-16;/h2-5,10-11H,6-9,12-13H2,1H3,(H2,21,22,23);1H
InChIKeyBKRLJZQUYJRPCP-UHFFFAOYSA-N
MW497.33 g/mol
LogP2.71
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide

1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 119131385) has the molecular formula C20H24IN3O4 and a molecular weight of 497.33 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID119131385
Molecular FormulaC20H24IN3O4
Molecular Weight497.33 g/mol
Exact Mass497.08
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc2c(c1)OCCO2)NCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C20H23N3O4.HI/c1-21-20(23-12-15-3-5-17-19(11-15)27-13-26-17)22-7-6-14-2-4-16-18(10-14)25-9-8-24-16;/h2-5,10-11H,6-9,12-13H2,1H3,(H2,21,22,23);1H
InChIKeyBKRLJZQUYJRPCP-UHFFFAOYSA-N
XLogP2.71
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.33
LogP ≤ 52.71
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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-chloro-4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111380016
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine
CID 110954420
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111379966
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[3-(dimethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111381094
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 111379253
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344708
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[3-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111380786
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111230444
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111843675
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-methylguanidine;hydroiodide
CID 111843337
N-[3-[[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111379540
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941409

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide (CID 119131385) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1ccc2c(c1)OCCO2)NCc1ccc2c(c1)OCO2.I.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is BKRLJZQUYJRPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4.HI/c1-21-20(23-12-15-3-5-17-19(11-15)27-13-26-17)22-7-6-14-2-4-16-18(10-14)25-9-8-24-16;/h2-5,10-11H,6-9,12-13H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide?
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 497.33 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 119131385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).