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

C16H27FIN3O — CID 111231368

IUPAC1-(4-ethoxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCCCCOCC.I
InChIInChI=1S/C16H26FN3O.HI/c1-3-18-16(19-11-5-6-12-21-4-2)20-13-14-7-9-15(17)10-8-14;/h7-10H,3-6,11-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyLTLWNZUKIBMWSX-UHFFFAOYSA-N
MW423.31 g/mol
LogP3.32
Rot. Bonds9

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

1-(4-ethoxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide (PubChem CID 111231368) has the molecular formula C16H27FIN3O and a molecular weight of 423.31 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
PubChem CID111231368
Molecular FormulaC16H27FIN3O
Molecular Weight423.31 g/mol
Exact Mass423.12
IUPAC Name1-(4-ethoxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCCCCOCC.I
InChIInChI=1S/C16H26FN3O.HI/c1-3-18-16(19-11-5-6-12-21-4-2)20-13-14-7-9-15(17)10-8-14;/h7-10H,3-6,11-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyLTLWNZUKIBMWSX-UHFFFAOYSA-N
XLogP3.32
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 53.32
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-(4-ethoxybutyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111877271
1-amino-3-(3-ethoxypropyl)-2-[(4-fluorophenyl)methyl]guanidine
CID 116512385
4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111944584
1-(3-ethoxypropyl)-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111223207
2-[(4-cyanophenyl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111945937
2-[[4-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111224328
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223
1-(4-ethoxybutyl)-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111264882
1-(3-ethoxypropyl)-3-[(4-fluorophenyl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 110924918
1-(4-ethoxybutyl)-3-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111944247
2-[[N-(3-ethoxypropyl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111232273
2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine
CID 111229063

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-ethoxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide (CID 111231368) is 1-(4-ethoxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-ethoxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-ethoxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(F)cc1)NCCCCOCC.I.
What is the InChIKey of 1-(4-ethoxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide?
The InChIKey is LTLWNZUKIBMWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3O.HI/c1-3-18-16(19-11-5-6-12-21-4-2)20-13-14-7-9-15(17)10-8-14;/h7-10H,3-6,11-13H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-(4-ethoxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide?
1-(4-ethoxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide has a molecular weight of 423.31 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111231368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).