1-[2-(2,6-difluorophenyl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide

C17H28F2IN3O — CID 111945890

IUPAC1-[2-(2,6-difluorophenyl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCCOCC)NCCc1c(F)cccc1F.I
InChIInChI=1S/C17H27F2N3O.HI/c1-3-20-17(21-11-5-6-13-23-4-2)22-12-10-14-15(18)8-7-9-16(14)19;/h7-9H,3-6,10-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyKLYCWBDCKKWJNV-UHFFFAOYSA-N
MW455.33 g/mol
LogP3.50
Rot. Bonds10

About 1-[2-(2,6-difluorophenyl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide

1-[2-(2,6-difluorophenyl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide (PubChem CID 111945890) has the molecular formula C17H28F2IN3O and a molecular weight of 455.33 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
PubChem CID111945890
Molecular FormulaC17H28F2IN3O
Molecular Weight455.33 g/mol
Exact Mass455.12
IUPAC Name1-[2-(2,6-difluorophenyl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CCCCOCC)NCCc1c(F)cccc1F.I
InChIInChI=1S/C17H27F2N3O.HI/c1-3-20-17(21-11-5-6-13-23-4-2)22-12-10-14-15(18)8-7-9-16(14)19;/h7-9H,3-6,10-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyKLYCWBDCKKWJNV-UHFFFAOYSA-N
XLogP3.50
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.33
LogP ≤ 53.50
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-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110940029
2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111395104
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409462
2-(4-ethoxybutyl)-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896119
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971842
2-(3-ethoxypropyl)-1-ethyl-3-[2-(2-fluorophenyl)sulfanylethyl]guanidine;hydroiodide
CID 111578540
1-(4-ethoxybutyl)-3-ethyl-2-(5-phenylpentyl)guanidine
CID 111945201
1-(4-ethoxybutyl)-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111264882
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180650
2-(4-ethoxybutyl)-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111005039
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111361692
N-[4-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111944142

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluorophenyl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2,6-difluorophenyl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide (CID 111945890) is 1-[2-(2,6-difluorophenyl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CCCCOCC)NCCc1c(F)cccc1F.I.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide?
The InChIKey is KLYCWBDCKKWJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2N3O.HI/c1-3-20-17(21-11-5-6-13-23-4-2)22-12-10-14-15(18)8-7-9-16(14)19;/h7-9H,3-6,10-13H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(2,6-difluorophenyl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide?
1-[2-(2,6-difluorophenyl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide has a molecular weight of 455.33 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluorophenyl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111945890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).