1-[2-(2,3-difluorophenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide

C15H24F2IN3O — CID 111566636

IUPAC1-[2-(2,3-difluorophenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCCc1cccc(F)c1F.I
InChIInChI=1S/C15H23F2N3O.HI/c1-3-21-11-5-9-19-15(18-2)20-10-8-12-6-4-7-13(16)14(12)17;/h4,6-7H,3,5,8-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyGGFXOHPPNWUMJG-UHFFFAOYSA-N
MW427.28 g/mol
LogP2.72
Rot. Bonds8

About 1-[2-(2,3-difluorophenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide

1-[2-(2,3-difluorophenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide (PubChem CID 111566636) has the molecular formula C15H24F2IN3O and a molecular weight of 427.28 g/mol. Its IUPAC name is 1-[2-(2,3-difluorophenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,3-difluorophenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
PubChem CID111566636
Molecular FormulaC15H24F2IN3O
Molecular Weight427.28 g/mol
Exact Mass427.09
IUPAC Name1-[2-(2,3-difluorophenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCN/C(=N\C)NCCc1cccc(F)c1F.I
InChIInChI=1S/C15H23F2N3O.HI/c1-3-21-11-5-9-19-15(18-2)20-10-8-12-6-4-7-13(16)14(12)17;/h4,6-7H,3,5,8-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyGGFXOHPPNWUMJG-UHFFFAOYSA-N
XLogP2.72
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.28
LogP ≤ 52.72
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-(2,3-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111566628
1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111566629
1-(2-butoxyethyl)-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361650
1-[2-(2,3-difluorophenyl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111566802
1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111566770
1-[2-(2-fluorophenyl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111361691
1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111566771
1-cyclohexyl-3-[2-(2,3-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111566698
1-[3-(2,6-dimethylphenoxy)propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111222280
1-(3-ethoxypropyl)-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine;hydroiodide
CID 111578161
1-(2-ethoxyethyl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111222736
1-(2-ethoxyethyl)-2,3-difluorobenzene
CID 57195328

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-difluorophenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2,3-difluorophenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide (CID 111566636) is 1-[2-(2,3-difluorophenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,3-difluorophenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,3-difluorophenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide is CCOCCCN/C(=N\C)NCCc1cccc(F)c1F.I.
What is the InChIKey of 1-[2-(2,3-difluorophenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide?
The InChIKey is GGFXOHPPNWUMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N3O.HI/c1-3-21-11-5-9-19-15(18-2)20-10-8-12-6-4-7-13(16)14(12)17;/h4,6-7H,3,5,8-11H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(2,3-difluorophenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide?
1-[2-(2,3-difluorophenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide has a molecular weight of 427.28 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-difluorophenyl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111566636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).