1-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide

C20H24F2IN3O4 — CID 111844658

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC(F)F)c1)NCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C20H23F2N3O4.HI/c1-3-23-20(24-10-13-5-7-16-17(8-13)28-12-27-16)25-11-14-4-6-15(26-2)18(9-14)29-19(21)22;/h4-9,19H,3,10-12H2,1-2H3,(H2,23,24,25);1H
InChIKeyLKOIMFCLXXPRFB-UHFFFAOYSA-N
MW535.33 g/mol
LogP3.90
Rot. Bonds8

About 1-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide

1-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111844658) has the molecular formula C20H24F2IN3O4 and a molecular weight of 535.33 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
PubChem CID111844658
Molecular FormulaC20H24F2IN3O4
Molecular Weight535.33 g/mol
Exact Mass535.08
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC(F)F)c1)NCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C20H23F2N3O4.HI/c1-3-23-20(24-10-13-5-7-16-17(8-13)28-12-27-16)25-11-14-4-6-15(26-2)18(9-14)29-19(21)22;/h4-9,19H,3,10-12H2,1-2H3,(H2,23,24,25);1H
InChIKeyLKOIMFCLXXPRFB-UHFFFAOYSA-N
XLogP3.90
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.33
LogP ≤ 53.90
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-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111845156
1-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylguanidine
CID 111844829
1-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
CID 110952323
1-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine
CID 110952324
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
CID 111181453
methyl 5-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111843371
2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111714177
4-[[[N'-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875184
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-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111845033
2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 111845564
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474294

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide (CID 111844658) is 1-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(OC(F)F)c1)NCc1ccc2c(c1)OCO2.I.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is LKOIMFCLXXPRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O4.HI/c1-3-23-20(24-10-13-5-7-16-17(8-13)28-12-27-16)25-11-14-4-6-15(26-2)18(9-14)29-19(21)22;/h4-9,19H,3,10-12H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide?
1-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 535.33 g/mol, XLogP of 3.90, 8 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)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111844658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).