1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

C16H23FIN5O — CID 111954458

IUPAC1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnn1C)NCCOc1cccc(F)c1.I
InChIInChI=1S/C16H22FN5O.HI/c1-3-18-16(20-12-14-7-8-21-22(14)2)19-9-10-23-15-6-4-5-13(17)11-15;/h4-8,11H,3,9-10,12H2,1-2H3,(H2,18,19,20);1H
InChIKeyDTJKGPWIEYVEAU-UHFFFAOYSA-N
MW447.30 g/mol
LogP2.31
Rot. Bonds7

About 1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111954458) has the molecular formula C16H23FIN5O and a molecular weight of 447.30 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111954458
Molecular FormulaC16H23FIN5O
Molecular Weight447.30 g/mol
Exact Mass447.09
IUPAC Name1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnn1C)NCCOc1cccc(F)c1.I
InChIInChI=1S/C16H22FN5O.HI/c1-3-18-16(20-12-14-7-8-21-22(14)2)19-9-10-23-15-6-4-5-13(17)11-15;/h4-8,11H,3,9-10,12H2,1-2H3,(H2,18,19,20);1H
InChIKeyDTJKGPWIEYVEAU-UHFFFAOYSA-N
XLogP2.31
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.30
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-benzyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine
CID 110952618
2-butyl-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide
CID 111151555
2-(2-ethoxyethyl)-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide
CID 111895756
1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522782
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine
CID 109429901
1,3-diethyl-2-[2-(3-fluorophenoxy)ethyl]guanidine;hydroiodide
CID 110926794
1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-(2-methylpropyl)guanidine
CID 111180331
1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955974
1-(2-butoxyethyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953409
2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N-(3-fluorophenyl)acetamide
CID 111954643
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(3-fluorophenoxy)ethyl]guanidine
CID 111201438
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111693908

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111954458) is 1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnn1C)NCCOc1cccc(F)c1.I.
What is the InChIKey of 1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is DTJKGPWIEYVEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5O.HI/c1-3-18-16(20-12-14-7-8-21-22(14)2)19-9-10-23-15-6-4-5-13(17)11-15;/h4-8,11H,3,9-10,12H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 447.30 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111954458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).