2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide

C19H23F3IN3O2 — CID 111265614

IUPAC2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC(F)F)c1)NCc1ccccc1F.I
InChIInChI=1S/C19H22F3N3O2.HI/c1-3-23-19(25-12-14-6-4-5-7-15(14)20)24-11-13-8-9-16(26-2)17(10-13)27-18(21)22;/h4-10,18H,3,11-12H2,1-2H3,(H2,23,24,25);1H
InChIKeyTWIHUTNEDMEFGB-UHFFFAOYSA-N
MW509.31 g/mol
LogP4.31
Rot. Bonds8

About 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide

2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide (PubChem CID 111265614) has the molecular formula C19H23F3IN3O2 and a molecular weight of 509.31 g/mol. Its IUPAC name is 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
PubChem CID111265614
Molecular FormulaC19H23F3IN3O2
Molecular Weight509.31 g/mol
Exact Mass509.08
IUPAC Name2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(OC(F)F)c1)NCc1ccccc1F.I
InChIInChI=1S/C19H22F3N3O2.HI/c1-3-23-19(25-12-14-6-4-5-7-15(14)20)24-11-13-8-9-16(26-2)17(10-13)27-18(21)22;/h4-10,18H,3,11-12H2,1-2H3,(H2,23,24,25);1H
InChIKeyTWIHUTNEDMEFGB-UHFFFAOYSA-N
XLogP4.31
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.31
LogP ≤ 54.31
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-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
CID 110952323
1-benzyl-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine
CID 110952324
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111266004
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine
CID 111266959
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
CID 111181453
1-(1,3-benzodioxol-5-ylmethyl)-2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111844658
1-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111901616
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111395654
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-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474294
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111833274
2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1,3-diethylguanidine
CID 110928049

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide (CID 111265614) is 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(OC(F)F)c1)NCc1ccccc1F.I.
What is the InChIKey of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide?
The InChIKey is TWIHUTNEDMEFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O2.HI/c1-3-23-19(25-12-14-6-4-5-7-15(14)20)24-11-13-8-9-16(26-2)17(10-13)27-18(21)22;/h4-10,18H,3,11-12H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide?
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide has a molecular weight of 509.31 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111265614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).