1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide

C19H24F3IN4O — CID 111866005

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(N(C)C)c(F)c1)NCc1ccccc1OC(F)F.I
InChIInChI=1S/C19H23F3N4O.HI/c1-23-19(24-11-13-8-9-16(26(2)3)15(20)10-13)25-12-14-6-4-5-7-17(14)27-18(21)22;/h4-10,18H,11-12H2,1-3H3,(H2,23,24,25);1H
InChIKeyJALDXTRDJCLLEZ-UHFFFAOYSA-N
MW508.33 g/mol
LogP3.98
Rot. Bonds7

About 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide

1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111866005) has the molecular formula C19H24F3IN4O and a molecular weight of 508.33 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111866005
Molecular FormulaC19H24F3IN4O
Molecular Weight508.33 g/mol
Exact Mass508.09
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(N(C)C)c(F)c1)NCc1ccccc1OC(F)F.I
InChIInChI=1S/C19H23F3N4O.HI/c1-23-19(24-11-13-8-9-16(26(2)3)15(20)10-13)25-12-14-6-4-5-7-17(14)27-18(21)22;/h4-10,18H,11-12H2,1-3H3,(H2,23,24,25);1H
InChIKeyJALDXTRDJCLLEZ-UHFFFAOYSA-N
XLogP3.98
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.33
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[2-(difluoromethoxy)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853180
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556031
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111865758
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine
CID 111866204
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111866175
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111843752
4-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111864682
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850906
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245370
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111866274
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111229285
3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111865561

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide (CID 111866005) is 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc(N(C)C)c(F)c1)NCc1ccccc1OC(F)F.I.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is JALDXTRDJCLLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O.HI/c1-23-19(24-11-13-8-9-16(26(2)3)15(20)10-13)25-12-14-6-4-5-7-17(14)27-18(21)22;/h4-10,18H,11-12H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide?
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 508.33 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111866005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).