2-[3-(4-bromo-2-fluorophenyl)propyl]-1-(4-ethoxybutyl)-3-ethylguanidine

C18H29BrFN3O — CID 111604367

IUPAC2-[3-(4-bromo-2-fluorophenyl)propyl]-1-(4-ethoxybutyl)-3-ethylguanidine
SMILESCCN/C(=N\CCCc1ccc(Br)cc1F)NCCCCOCC
InChIInChI=1S/C18H29BrFN3O/c1-3-21-18(22-11-5-6-13-24-4-2)23-12-7-8-15-9-10-16(19)14-17(15)20/h9-10,14H,3-8,11-13H2,1-2H3,(H2,21,22,23)
InChIKeyOPRNIOIWHDLNKJ-UHFFFAOYSA-N
MW402.35 g/mol
LogP3.89
Rot. Bonds11

About 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-(4-ethoxybutyl)-3-ethylguanidine

2-[3-(4-bromo-2-fluorophenyl)propyl]-1-(4-ethoxybutyl)-3-ethylguanidine (PubChem CID 111604367) has the molecular formula C18H29BrFN3O and a molecular weight of 402.35 g/mol. Its IUPAC name is 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-(4-ethoxybutyl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[3-(4-bromo-2-fluorophenyl)propyl]-1-(4-ethoxybutyl)-3-ethylguanidine
PubChem CID111604367
Molecular FormulaC18H29BrFN3O
Molecular Weight402.35 g/mol
Exact Mass401.15
IUPAC Name2-[3-(4-bromo-2-fluorophenyl)propyl]-1-(4-ethoxybutyl)-3-ethylguanidine
SMILESCCN/C(=N\CCCc1ccc(Br)cc1F)NCCCCOCC
InChIInChI=1S/C18H29BrFN3O/c1-3-21-18(22-11-5-6-13-24-4-2)23-12-7-8-15-9-10-16(19)14-17(15)20/h9-10,14H,3-8,11-13H2,1-2H3,(H2,21,22,23)
InChIKeyOPRNIOIWHDLNKJ-UHFFFAOYSA-N
XLogP3.89
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.35
LogP ≤ 53.89
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'}

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Related Compounds

2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111604243
2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-sulfamoylethyl)guanidine
CID 111604112
4-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]-N-cyclopropylbutanamide
CID 111604471
1-[2-(4-bromophenoxy)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine
CID 111945189
2-[3-(4-bromo-2-fluorophenyl)propyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111604024
2-[(4-bromo-2-methylphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111782670
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
N-[2-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111604299
1-[(5-bromo-2-fluorophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111946153
1-[2-(2,6-difluorophenyl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111945890
2-(4-ethoxybutyl)-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896119

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-(4-ethoxybutyl)-3-ethylguanidine?
The IUPAC name of 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-(4-ethoxybutyl)-3-ethylguanidine (CID 111604367) is 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-(4-ethoxybutyl)-3-ethylguanidine.
What is the SMILES notation for 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-(4-ethoxybutyl)-3-ethylguanidine?
The canonical SMILES for 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-(4-ethoxybutyl)-3-ethylguanidine is CCN/C(=N\CCCc1ccc(Br)cc1F)NCCCCOCC.
What is the InChIKey of 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-(4-ethoxybutyl)-3-ethylguanidine?
The InChIKey is OPRNIOIWHDLNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrFN3O/c1-3-21-18(22-11-5-6-13-24-4-2)23-12-7-8-15-9-10-16(19)14-17(15)20/h9-10,14H,3-8,11-13H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-[3-(4-bromo-2-fluorophenyl)propyl]-1-(4-ethoxybutyl)-3-ethylguanidine?
2-[3-(4-bromo-2-fluorophenyl)propyl]-1-(4-ethoxybutyl)-3-ethylguanidine has a molecular weight of 402.35 g/mol, XLogP of 3.89, 11 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-(4-ethoxybutyl)-3-ethylguanidine is sourced from PubChem (CID 111604367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).