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

C19H25FIN3O — CID 111266648

IUPAC1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1F)NCC(O)c1ccc(C)cc1.I
InChIInChI=1S/C19H24FN3O.HI/c1-3-21-19(22-12-16-6-4-5-7-17(16)20)23-13-18(24)15-10-8-14(2)9-11-15;/h4-11,18,24H,3,12-13H2,1-2H3,(H2,21,22,23);1H
InChIKeyZULUVUDHWXMKMW-UHFFFAOYSA-N
MW457.33 g/mol
LogP3.54
Rot. Bonds6

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

1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111266648) has the molecular formula C19H25FIN3O and a molecular weight of 457.33 g/mol. Its IUPAC name is 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111266648
Molecular FormulaC19H25FIN3O
Molecular Weight457.33 g/mol
Exact Mass457.10
IUPAC Name1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1F)NCC(O)c1ccc(C)cc1.I
InChIInChI=1S/C19H24FN3O.HI/c1-3-21-19(22-12-16-6-4-5-7-17(16)20)23-13-18(24)15-10-8-14(2)9-11-15;/h4-11,18,24H,3,12-13H2,1-2H3,(H2,21,22,23);1H
InChIKeyZULUVUDHWXMKMW-UHFFFAOYSA-N
XLogP3.54
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

2-[(2-chlorophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111174473
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217826
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111757247
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245214
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111764612
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
CID 111502249
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(3-hydroxy-2-methylpropyl)guanidine
CID 111267053
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111265362
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111712623
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(3-methylbutyl)guanidine
CID 110978267
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111985550
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111988802

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide (CID 111266648) is 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1F)NCC(O)c1ccc(C)cc1.I.
What is the InChIKey of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is ZULUVUDHWXMKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O.HI/c1-3-21-19(22-12-16-6-4-5-7-17(16)20)23-13-18(24)15-10-8-14(2)9-11-15;/h4-11,18,24H,3,12-13H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 457.33 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111266648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).