1-[2-(2,4-difluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide

C12H18F2IN3O — CID 111118220

IUPAC1-[2-(2,4-difluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
SMILESCOCC/N=C(\N)NCCc1ccc(F)cc1F.I
InChIInChI=1S/C12H17F2N3O.HI/c1-18-7-6-17-12(15)16-5-4-9-2-3-10(13)8-11(9)14;/h2-3,8H,4-7H2,1H3,(H3,15,16,17);1H
InChIKeyVAQQAIFXYRNCGU-UHFFFAOYSA-N
MW385.20 g/mol
LogP1.68
Rot. Bonds6

About 1-[2-(2,4-difluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide

1-[2-(2,4-difluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide (PubChem CID 111118220) has the molecular formula C12H18F2IN3O and a molecular weight of 385.20 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
PubChem CID111118220
Molecular FormulaC12H18F2IN3O
Molecular Weight385.20 g/mol
Exact Mass385.05
IUPAC Name1-[2-(2,4-difluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
SMILESCOCC/N=C(\N)NCCc1ccc(F)cc1F.I
InChIInChI=1S/C12H17F2N3O.HI/c1-18-7-6-17-12(15)16-5-4-9-2-3-10(13)8-11(9)14;/h2-3,8H,4-7H2,1H3,(H3,15,16,17);1H
InChIKeyVAQQAIFXYRNCGU-UHFFFAOYSA-N
XLogP1.68
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.20
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-ethylphenyl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111435778
2-(2-methoxyethyl)-1-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 110913472
1-[2-(2,4-difluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111801631
2-[2-(2,4-difluorophenyl)ethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111801585
2-(2-methoxyethyl)-1-[2-(4-propan-2-yloxyphenyl)ethyl]guanidine;hydroiodide
CID 110913371
2-butyl-1-[2-(2,4-difluorophenoxy)ethyl]guanidine
CID 111752187
1-[2-(2,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111573049
1-amino-3-[2-(2-fluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine
CID 116512075
2-[2-(2,4-difluorophenyl)ethyl]-1-(2-methoxyphenyl)guanidine
CID 111801626
1-[2-(4-fluoro-2-methylphenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110058415
1-[2-(furan-2-yl)ethyl]-2-(2-methoxyethyl)guanidine
CID 110913806
1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111787442

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,4-difluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide (CID 111118220) is 1-[2-(2,4-difluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,4-difluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,4-difluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide is COCC/N=C(\N)NCCc1ccc(F)cc1F.I.
What is the InChIKey of 1-[2-(2,4-difluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide?
The InChIKey is VAQQAIFXYRNCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O.HI/c1-18-7-6-17-12(15)16-5-4-9-2-3-10(13)8-11(9)14;/h2-3,8H,4-7H2,1H3,(H3,15,16,17);1H.
What are the key properties of 1-[2-(2,4-difluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide?
1-[2-(2,4-difluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide has a molecular weight of 385.20 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111118220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).