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

C18H22F2IN3 — CID 111265832

IUPAC1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1F)NCCc1cccc(F)c1.I
InChIInChI=1S/C18H21F2N3.HI/c1-2-21-18(23-13-15-7-3-4-9-17(15)20)22-11-10-14-6-5-8-16(19)12-14;/h3-9,12H,2,10-11,13H2,1H3,(H2,21,22,23);1H
InChIKeyBZLUVZIEYUVQGM-UHFFFAOYSA-N
MW445.30 g/mol
LogP3.88
Rot. Bonds6

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

1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide (PubChem CID 111265832) has the molecular formula C18H22F2IN3 and a molecular weight of 445.30 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
PubChem CID111265832
Molecular FormulaC18H22F2IN3
Molecular Weight445.30 g/mol
Exact Mass445.08
IUPAC Name1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1F)NCCc1cccc(F)c1.I
InChIInChI=1S/C18H21F2N3.HI/c1-2-21-18(23-13-15-7-3-4-9-17(15)20)22-11-10-14-6-5-8-16(19)12-14;/h3-9,12H,2,10-11,13H2,1H3,(H2,21,22,23);1H
InChIKeyBZLUVZIEYUVQGM-UHFFFAOYSA-N
XLogP3.88
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111395316
3-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633984
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111498929
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111394747
2-benzyl-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 110954236
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111265362
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111395307
2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111265338
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
CID 111265331
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111395675
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111797589
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111396586

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide (CID 111265832) is 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1F)NCCc1cccc(F)c1.I.
What is the InChIKey of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide?
The InChIKey is BZLUVZIEYUVQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3.HI/c1-2-21-18(23-13-15-7-3-4-9-17(15)20)22-11-10-14-6-5-8-16(19)12-14;/h3-9,12H,2,10-11,13H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide has a molecular weight of 445.30 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111265832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).