2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide

C15H24BrFIN3O — CID 111604243

IUPAC2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1ccc(Br)cc1F)NCCOC.I
InChIInChI=1S/C15H23BrFN3O.HI/c1-3-18-15(20-9-10-21-2)19-8-4-5-12-6-7-13(16)11-14(12)17;/h6-7,11H,3-5,8-10H2,1-2H3,(H2,18,19,20);1H
InChIKeyOECJYNSPPQHHJU-UHFFFAOYSA-N
MW488.18 g/mol
LogP3.34
Rot. Bonds8

About 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide

2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide (PubChem CID 111604243) has the molecular formula C15H24BrFIN3O and a molecular weight of 488.18 g/mol. Its IUPAC name is 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
PubChem CID111604243
Molecular FormulaC15H24BrFIN3O
Molecular Weight488.18 g/mol
Exact Mass487.01
IUPAC Name2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1ccc(Br)cc1F)NCCOC.I
InChIInChI=1S/C15H23BrFN3O.HI/c1-3-18-15(20-9-10-21-2)19-8-4-5-12-6-7-13(16)11-14(12)17;/h6-7,11H,3-5,8-10H2,1-2H3,(H2,18,19,20);1H
InChIKeyOECJYNSPPQHHJU-UHFFFAOYSA-N
XLogP3.34
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.18
LogP ≤ 53.34
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

2-[3-(4-bromo-2-fluorophenyl)propyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111604367
2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-sulfamoylethyl)guanidine
CID 111604112
2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111604024
N-[2-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111604299
1-[3-(4-bromo-2-fluorophenyl)propyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111604122
4-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylbutanamide
CID 111604471
2-[3-(4-bromo-2-fluorophenyl)propyl]-1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine
CID 109393270
2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111979428
1-ethyl-2-[3-(4-fluorophenoxy)propyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110940231
1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 110974665
2-[3-(2-chlorophenyl)propyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 111544479
1-ethyl-2-[3-(4-hydroxyphenyl)propyl]-3-(2-methoxyethyl)guanidine
CID 111790084

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide (CID 111604243) is 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide is CCN/C(=N\CCCc1ccc(Br)cc1F)NCCOC.I.
What is the InChIKey of 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide?
The InChIKey is OECJYNSPPQHHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrFN3O.HI/c1-3-18-15(20-9-10-21-2)19-8-4-5-12-6-7-13(16)11-14(12)17;/h6-7,11H,3-5,8-10H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide?
2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide has a molecular weight of 488.18 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111604243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).