1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide

C15H25IN4O2 — CID 111845316

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
SMILESCCN(C)CCN/C(=N\C)NCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C15H24N4O2.HI/c1-4-19(3)8-7-17-15(16-2)18-10-12-5-6-13-14(9-12)21-11-20-13;/h5-6,9H,4,7-8,10-11H2,1-3H3,(H2,16,17,18);1H
InChIKeyHQHUFIBXLBPBIZ-UHFFFAOYSA-N
MW420.30 g/mol
LogP1.65
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide

1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111845316) has the molecular formula C15H25IN4O2 and a molecular weight of 420.30 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
PubChem CID111845316
Molecular FormulaC15H25IN4O2
Molecular Weight420.30 g/mol
Exact Mass420.10
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
SMILESCCN(C)CCN/C(=N\C)NCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C15H24N4O2.HI/c1-4-19(3)8-7-17-15(16-2)18-10-12-5-6-13-14(9-12)21-11-20-13;/h5-6,9H,4,7-8,10-11H2,1-3H3,(H2,16,17,18);1H
InChIKeyHQHUFIBXLBPBIZ-UHFFFAOYSA-N
XLogP1.65
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 51.65
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-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-methylguanidine;hydroiodide
CID 111843337
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344708
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119131385
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[cyclohexyl(methyl)amino]ethyl]-2-methylguanidine
CID 111843836
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(N-methylanilino)propyl]guanidine;hydroiodide
CID 111844990
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111843675
tert-butyl N-[2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111843669
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[3-(diethylaminomethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111380786
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-tert-butylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111573796
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyethyl)-2-methylguanidine
CID 111843704
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-chloroprop-2-enyl)-2-methylguanidine;hydroiodide
CID 119141160
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109406562

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide (CID 111845316) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide is CCN(C)CCN/C(=N\C)NCc1ccc2c(c1)OCO2.I.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is HQHUFIBXLBPBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2.HI/c1-4-19(3)8-7-17-15(16-2)18-10-12-5-6-13-14(9-12)21-11-20-13;/h5-6,9H,4,7-8,10-11H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide?
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 420.30 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[ethyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111845316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).