1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C17H22IN3O3S — CID 111892686

IUPAC1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCOc1ccc2c(c1)OCO2)NCc1sccc1C.I
InChIInChI=1S/C17H21N3O3S.HI/c1-12-5-8-24-16(12)10-20-17(18-2)19-6-7-21-13-3-4-14-15(9-13)23-11-22-14;/h3-5,8-9H,6-7,10-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyXBCUVSXTPLGXLN-UHFFFAOYSA-N
MW475.35 g/mol
LogP3.15
Rot. Bonds6

About 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111892686) has the molecular formula C17H22IN3O3S and a molecular weight of 475.35 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111892686
Molecular FormulaC17H22IN3O3S
Molecular Weight475.35 g/mol
Exact Mass475.04
IUPAC Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCOc1ccc2c(c1)OCO2)NCc1sccc1C.I
InChIInChI=1S/C17H21N3O3S.HI/c1-12-5-8-24-16(12)10-20-17(18-2)19-6-7-21-13-3-4-14-15(9-13)23-11-22-14;/h3-5,8-9H,6-7,10-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyXBCUVSXTPLGXLN-UHFFFAOYSA-N
XLogP3.15
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.35
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-yloxy)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111844692
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111366866
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474078
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111176467
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110964614
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111251506
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111366806
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377493
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2-ethylbutyl)-2-methylguanidine
CID 111890683
tert-butyl N-[2-[[N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883912
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687537
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111340358

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111892686) is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCOc1ccc2c(c1)OCO2)NCc1sccc1C.I.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is XBCUVSXTPLGXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S.HI/c1-12-5-8-24-16(12)10-20-17(18-2)19-6-7-21-13-3-4-14-15(9-13)23-11-22-14;/h3-5,8-9H,6-7,10-11H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 475.35 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111892686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).