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

C21H26F2IN3O4 — CID 111845156

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC(F)F)c(OCC)c1)NCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C21H25F2N3O4.HI/c1-3-24-21(25-11-14-5-7-16-18(9-14)29-13-28-16)26-12-15-6-8-17(30-20(22)23)19(10-15)27-4-2;/h5-10,20H,3-4,11-13H2,1-2H3,(H2,24,25,26);1H
InChIKeyZSLWPFHHOKOKQU-UHFFFAOYSA-N
MW549.36 g/mol
LogP4.29
Rot. Bonds9

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

1-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111845156) has the molecular formula C21H26F2IN3O4 and a molecular weight of 549.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
PubChem CID111845156
Molecular FormulaC21H26F2IN3O4
Molecular Weight549.36 g/mol
Exact Mass549.09
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC(F)F)c(OCC)c1)NCc1ccc2c(c1)OCO2.I
InChIInChI=1S/C21H25F2N3O4.HI/c1-3-24-21(25-11-14-5-7-16-18(9-14)29-13-28-16)26-12-15-6-8-17(30-20(22)23)19(10-15)27-4-2;/h5-10,20H,3-4,11-13H2,1-2H3,(H2,24,25,26);1H
InChIKeyZSLWPFHHOKOKQU-UHFFFAOYSA-N
XLogP4.29
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.36
LogP ≤ 54.29
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-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111844658
2-(1,3-benzodioxol-5-ylmethyl)-1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111714177
1-(1,3-benzodioxol-5-ylmethyl)-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111845184
2-(1,3-benzodioxol-5-ylmethyl)-1-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111844417
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111223738
1-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylguanidine
CID 111844829
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111879745
1-tert-butyl-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine
CID 110964435
methyl 5-[[[(1,3-benzodioxol-5-ylmethylamino)-(ethylamino)methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111843371
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137150
1-butan-2-yl-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine
CID 110943262
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522244

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine;hydroiodide (CID 111845156) is 1-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC(F)F)c(OCC)c1)NCc1ccc2c(c1)OCO2.I.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is ZSLWPFHHOKOKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O4.HI/c1-3-24-21(25-11-14-5-7-16-18(9-14)29-13-28-16)26-12-15-6-8-17(30-20(22)23)19(10-15)27-4-2;/h5-10,20H,3-4,11-13H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine;hydroiodide?
1-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 549.36 g/mol, XLogP of 4.29, 9 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-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111845156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).