1-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide

C18H20F4IN3O — CID 111901616

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCc1ccccc1OC(F)F.I
InChIInChI=1S/C18H19F4N3O.HI/c1-2-23-18(25-11-13-9-14(19)7-8-15(13)20)24-10-12-5-3-4-6-16(12)26-17(21)22;/h3-9,17H,2,10-11H2,1H3,(H2,23,24,25);1H
InChIKeyJEGBDECPORYSDL-UHFFFAOYSA-N
MW497.27 g/mol
LogP4.44
Rot. Bonds7

About 1-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide

1-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111901616) has the molecular formula C18H20F4IN3O and a molecular weight of 497.27 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID111901616
Molecular FormulaC18H20F4IN3O
Molecular Weight497.27 g/mol
Exact Mass497.06
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCc1ccccc1OC(F)F.I
InChIInChI=1S/C18H19F4N3O.HI/c1-2-23-18(25-11-13-9-14(19)7-8-15(13)20)24-10-12-5-3-4-6-16(12)26-17(21)22;/h3-9,17H,2,10-11H2,1H3,(H2,23,24,25);1H
InChIKeyJEGBDECPORYSDL-UHFFFAOYSA-N
XLogP4.44
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.27
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-[(2,5-difluorophenyl)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111902996
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111265614
2-[(2,5-difluorophenyl)methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111903495
1-[[2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]guanidine
CID 111865886
1-[[2-(difluoromethoxy)phenyl]methyl]-2-[[4-(ethoxymethyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111866353
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258055
3-[[[[[2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111866349
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111782883
1-[[2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111864881
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine
CID 110970961
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
CID 110938808
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111264784

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide (CID 111901616) is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cc(F)ccc1F)NCc1ccccc1OC(F)F.I.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is JEGBDECPORYSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F4N3O.HI/c1-2-23-18(25-11-13-9-14(19)7-8-15(13)20)24-10-12-5-3-4-6-16(12)26-17(21)22;/h3-9,17H,2,10-11H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide?
1-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 497.27 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111901616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).