1-(4-ethoxybutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide

C15H25FIN3O — CID 111231766

IUPAC1-(4-ethoxybutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCc1ccc(F)cc1.I
InChIInChI=1S/C15H24FN3O.HI/c1-3-20-11-5-4-10-18-15(17-2)19-12-13-6-8-14(16)9-7-13;/h6-9H,3-5,10-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyXAPWRVFLFRFGQQ-UHFFFAOYSA-N
MW409.29 g/mol
LogP2.93
Rot. Bonds8

About 1-(4-ethoxybutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide

1-(4-ethoxybutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111231766) has the molecular formula C15H25FIN3O and a molecular weight of 409.29 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111231766
Molecular FormulaC15H25FIN3O
Molecular Weight409.29 g/mol
Exact Mass409.10
IUPAC Name1-(4-ethoxybutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCc1ccc(F)cc1.I
InChIInChI=1S/C15H24FN3O.HI/c1-3-20-11-5-4-10-18-15(17-2)19-12-13-6-8-14(16)9-7-13;/h6-9H,3-5,10-12H2,1-2H3,(H2,17,18,19);1H
InChIKeyXAPWRVFLFRFGQQ-UHFFFAOYSA-N
XLogP2.93
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 52.93
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-ethoxyethyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231644
1-[(4-fluorophenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 111231480
1-[4-(4-fluorophenoxy)butyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111233202
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945834
1-[(4-cyanophenyl)methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111944718
1-(4-ethoxybutyl)-2-methyl-3-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 111943883
1-(5-cyclohexyloxypentyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111763672
1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111230626
1-(3-ethoxypropyl)-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methylguanidine;hydroiodide
CID 111968574
1-(4-ethoxybutyl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111678445
1-(3-ethoxypropyl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine
CID 111222577
1-(3-ethoxypropyl)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111224099

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(4-ethoxybutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (CID 111231766) is 1-(4-ethoxybutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(4-ethoxybutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(4-ethoxybutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is CCOCCCCN/C(=N\C)NCc1ccc(F)cc1.I.
What is the InChIKey of 1-(4-ethoxybutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is XAPWRVFLFRFGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN3O.HI/c1-3-20-11-5-4-10-18-15(17-2)19-12-13-6-8-14(16)9-7-13;/h6-9H,3-5,10-12H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-(4-ethoxybutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
1-(4-ethoxybutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 409.29 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111231766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).