1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide

C15H24F2IN3O — CID 110974740

IUPAC1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCOC)NCCc1cc(F)cc(F)c1.I
InChIInChI=1S/C15H23F2N3O.HI/c1-3-18-15(19-6-4-8-21-2)20-7-5-12-9-13(16)11-14(17)10-12;/h9-11H,3-8H2,1-2H3,(H2,18,19,20);1H
InChIKeyOJAWJXMVNNPSSF-UHFFFAOYSA-N
MW427.28 g/mol
LogP2.72
Rot. Bonds8

About 1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide

1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide (PubChem CID 110974740) has the molecular formula C15H24F2IN3O and a molecular weight of 427.28 g/mol. Its IUPAC name is 1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
PubChem CID110974740
Molecular FormulaC15H24F2IN3O
Molecular Weight427.28 g/mol
Exact Mass427.09
IUPAC Name1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCOC)NCCc1cc(F)cc(F)c1.I
InChIInChI=1S/C15H23F2N3O.HI/c1-3-18-15(19-6-4-8-21-2)20-7-5-12-9-13(16)11-14(17)10-12;/h9-11H,3-8H2,1-2H3,(H2,18,19,20);1H
InChIKeyOJAWJXMVNNPSSF-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-(3,5-difluorophenyl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405629
2-butyl-1-[2-(3,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111151283
1-amino-3-[2-(3,5-difluorophenyl)ethyl]-2-(2-methoxyethyl)guanidine
CID 116511082
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111649140
1-ethyl-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110976372
1-[2-(2,4-difluorophenoxy)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 111547865
2-[2-(3,5-difluorophenyl)ethyl]-1,3-diethylguanidine
CID 110926509
N-[2-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 110974859
1-ethyl-2-[3-(4-fluorophenoxy)propyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110940231
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652910
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(5-methoxypentyl)guanidine
CID 111197170
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111396296

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide (CID 110974740) is 1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide is CCN/C(=N\CCCOC)NCCc1cc(F)cc(F)c1.I.
What is the InChIKey of 1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide?
The InChIKey is OJAWJXMVNNPSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N3O.HI/c1-3-18-15(19-6-4-8-21-2)20-7-5-12-9-13(16)11-14(17)10-12;/h9-11H,3-8H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide?
1-[2-(3,5-difluorophenyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;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-(3,5-difluorophenyl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 110974740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).