2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide

C19H21F3IN3O3 — CID 111714177

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCc1c(F)cccc1OC(F)F.I
InChIInChI=1S/C19H20F3N3O3.HI/c1-2-23-19(24-9-12-6-7-16-17(8-12)27-11-26-16)25-10-13-14(20)4-3-5-15(13)28-18(21)22;/h3-8,18H,2,9-11H2,1H3,(H2,23,24,25);1H
InChIKeyOIHCOSBWYQWHEU-UHFFFAOYSA-N
MW523.29 g/mol
LogP4.03
Rot. Bonds7

About 2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide

2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111714177) has the molecular formula C19H21F3IN3O3 and a molecular weight of 523.29 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide
PubChem CID111714177
Molecular FormulaC19H21F3IN3O3
Molecular Weight523.29 g/mol
Exact Mass523.06
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)OCO2)NCc1c(F)cccc1OC(F)F.I
InChIInChI=1S/C19H20F3N3O3.HI/c1-2-23-19(24-9-12-6-7-16-17(8-12)27-11-26-16)25-10-13-14(20)4-3-5-15(13)28-18(21)22;/h3-8,18H,2,9-11H2,1H3,(H2,23,24,25);1H
InChIKeyOIHCOSBWYQWHEU-UHFFFAOYSA-N
XLogP4.03
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.29
LogP ≤ 54.03
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)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111844658
1-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111845156
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 111498110
2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111844417
1-(1,3-benzodioxol-5-ylmethyl)-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111845184
2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111846256
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]guanidine
CID 111846337
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111265614
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide
CID 111713835
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-propylguanidine
CID 111226923
2-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111547364
4-[[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]benzamide
CID 111845981

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide (CID 111714177) is 2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc2c(c1)OCO2)NCc1c(F)cccc1OC(F)F.I.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is OIHCOSBWYQWHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O3.HI/c1-2-23-19(24-9-12-6-7-16-17(8-12)27-11-26-16)25-10-13-14(20)4-3-5-15(13)28-18(21)22;/h3-8,18H,2,9-11H2,1H3,(H2,23,24,25);1H.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide?
2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 523.29 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111714177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).