1-benzyl-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide

C18H23FIN3 — CID 110954677

IUPAC1-benzyl-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)NCc1ccccc1.I
InChIInChI=1S/C18H22FN3.HI/c1-3-20-18(21-12-15-7-5-4-6-8-15)22-13-16-9-10-17(19)14(2)11-16;/h4-11H,3,12-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyPLYCXPBNTUOJDU-UHFFFAOYSA-N
MW427.31 g/mol
LogP4.01
Rot. Bonds5

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

1-benzyl-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 110954677) has the molecular formula C18H23FIN3 and a molecular weight of 427.31 g/mol. Its IUPAC name is 1-benzyl-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID110954677
Molecular FormulaC18H23FIN3
Molecular Weight427.31 g/mol
Exact Mass427.09
IUPAC Name1-benzyl-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)NCc1ccccc1.I
InChIInChI=1S/C18H22FN3.HI/c1-3-20-18(21-12-15-7-5-4-6-8-15)22-13-16-9-10-17(19)14(2)11-16;/h4-11H,3,12-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyPLYCXPBNTUOJDU-UHFFFAOYSA-N
XLogP4.01
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.31
LogP ≤ 54.01
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-benzyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 110954610
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111854201
1-benzyl-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 110953853
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938785
1-benzyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
CID 111546207
N-[4-[[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111853971
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111999846
N-[4-[[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111853972
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111854424
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111853428
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377752
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(2-methoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111853969

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-benzyl-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide (CID 110954677) is 1-benzyl-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-benzyl-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(F)c(C)c1)NCc1ccccc1.I.
What is the InChIKey of 1-benzyl-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is PLYCXPBNTUOJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3.HI/c1-3-20-18(21-12-15-7-5-4-6-8-15)22-13-16-9-10-17(19)14(2)11-16;/h4-11H,3,12-13H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-benzyl-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide?
1-benzyl-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 427.31 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110954677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).