2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine

C20H23F2N3O4 — CID 110058936

IUPAC2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)CN/C(=N/Cc1cc2c(cc1OC(F)F)OCO2)NCCc1ccco1
InChIInChI=1S/C20H23F2N3O4/c1-13(2)10-24-20(23-6-5-15-4-3-7-26-15)25-11-14-8-17-18(28-12-27-17)9-16(14)29-19(21)22/h3-4,7-9,19H,1,5-6,10-12H2,2H3,(H2,23,24,25)
InChIKeyGEUJNSNAXYYQKM-UHFFFAOYSA-N
MW407.42 g/mol
LogP3.46
Rot. Bonds9

About 2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine

2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine (PubChem CID 110058936) has the molecular formula C20H23F2N3O4 and a molecular weight of 407.42 g/mol. Its IUPAC name is 2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine
PubChem CID110058936
Molecular FormulaC20H23F2N3O4
Molecular Weight407.42 g/mol
Exact Mass407.17
IUPAC Name2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)CN/C(=N/Cc1cc2c(cc1OC(F)F)OCO2)NCCc1ccco1
InChIInChI=1S/C20H23F2N3O4/c1-13(2)10-24-20(23-6-5-15-4-3-7-26-15)25-11-14-8-17-18(28-12-27-17)9-16(14)29-19(21)22/h3-4,7-9,19H,1,5-6,10-12H2,2H3,(H2,23,24,25)
InChIKeyGEUJNSNAXYYQKM-UHFFFAOYSA-N
XLogP3.46
TPSA77.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 53.46
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[N'-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045922
2-[(4-fluorophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine
CID 111231943
2-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 110058854
1-[2-(furan-2-yl)ethyl]-2-[(3-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111250058
2-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-1-(3-ethoxypropyl)-3-[2-(furan-2-yl)ethyl]guanidine
CID 110058958
1-[2-(furan-2-yl)ethyl]-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-(2-methylprop-2-enyl)guanidine
CID 136727076
1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586606
1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111354808
4-[[[[2-(furan-2-yl)ethylamino]-(2-methylprop-2-enylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111353451
2-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 136701220
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111356313
1-[2-(furan-2-yl)ethyl]-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-methylprop-2-enyl)guanidine
CID 136922967

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine (CID 110058936) is 2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine.
What is the SMILES notation for 2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine is C=C(C)CN/C(=N/Cc1cc2c(cc1OC(F)F)OCO2)NCCc1ccco1.
What is the InChIKey of 2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine?
The InChIKey is GEUJNSNAXYYQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O4/c1-13(2)10-24-20(23-6-5-15-4-3-7-26-15)25-11-14-8-17-18(28-12-27-17)9-16(14)29-19(21)22/h3-4,7-9,19H,1,5-6,10-12H2,2H3,(H2,23,24,25).
What are the key properties of 2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine?
2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine has a molecular weight of 407.42 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 110058936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).