3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,1-dimethylguanidine;hydroiodide

C19H24IN3O2 — CID 111034192

IUPAC3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,1-dimethylguanidine;hydroiodide
SMILESCN(C)/C(=N\Cc1ccccc1)NCCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C19H23N3O2.HI/c1-22(2)19(21-13-16-6-4-3-5-7-16)20-11-10-15-8-9-17-18(12-15)24-14-23-17;/h3-9,12H,10-11,13-14H2,1-2H3,(H,20,21);1H
InChIKeyMTLAVWGAQKDCBG-UHFFFAOYSA-N
MW453.32 g/mol
LogP3.28
Rot. Bonds5

About 3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,1-dimethylguanidine;hydroiodide

3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,1-dimethylguanidine;hydroiodide (PubChem CID 111034192) has the molecular formula C19H24IN3O2 and a molecular weight of 453.32 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,1-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,1-dimethylguanidine;hydroiodide
PubChem CID111034192
Molecular FormulaC19H24IN3O2
Molecular Weight453.32 g/mol
Exact Mass453.09
IUPAC Name3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,1-dimethylguanidine;hydroiodide
SMILESCN(C)/C(=N\Cc1ccccc1)NCCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C19H23N3O2.HI/c1-22(2)19(21-13-16-6-4-3-5-7-16)20-11-10-15-8-9-17-18(12-15)24-14-23-17;/h3-9,12H,10-11,13-14H2,1-2H3,(H,20,21);1H
InChIKeyMTLAVWGAQKDCBG-UHFFFAOYSA-N
XLogP3.28
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.32
LogP ≤ 53.28
H-Bond Donors ≤ 51
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-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1,1-dimethylguanidine;hydroiodide
CID 111845964
2-benzyl-1,1-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111066939
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine
CID 110954420
2-benzyl-1,1-dimethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 111802496
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111380376
2-benzyl-1,1-dimethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111024333
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-hydroxyphenyl)ethyl]-1,2-dimethylguanidine
CID 119133214
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2,2-triphenylacetamide
CID 11774905
2-benzyl-3-[3-(3,4-dimethoxyphenyl)propyl]-1,1-dimethylguanidine
CID 111085135
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-phenylethyl)acetamide
CID 8924126
2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(ethylamino)methylidene]amino]-N-benzylacetamide
CID 111379863
2-benzyl-1,1-dimethyl-3-(6-methylsulfanylhexyl)guanidine;hydroiodide
CID 110032058

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,1-dimethylguanidine;hydroiodide?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,1-dimethylguanidine;hydroiodide (CID 111034192) is 3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,1-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,1-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,1-dimethylguanidine;hydroiodide is CN(C)/C(=N\Cc1ccccc1)NCCc1ccc2c(c1)OCO2.I.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,1-dimethylguanidine;hydroiodide?
The InChIKey is MTLAVWGAQKDCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2.HI/c1-22(2)19(21-13-16-6-4-3-5-7-16)20-11-10-15-8-9-17-18(12-15)24-14-23-17;/h3-9,12H,10-11,13-14H2,1-2H3,(H,20,21);1H.
What are the key properties of 3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,1-dimethylguanidine;hydroiodide?
3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,1-dimethylguanidine;hydroiodide has a molecular weight of 453.32 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,1-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111034192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).