1-[2-(2,5-difluorophenyl)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide

C19H24F2IN3O — CID 109409114

IUPAC1-[2-(2,5-difluorophenyl)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1cc(F)ccc1F)NCC(CO)c1ccccc1.I
InChIInChI=1S/C19H23F2N3O.HI/c1-22-19(23-10-9-15-11-17(20)7-8-18(15)21)24-12-16(13-25)14-5-3-2-4-6-14;/h2-8,11,16,25H,9-10,12-13H2,1H3,(H2,22,23,24);1H
InChIKeyUCJVDYIEXHZTQL-UHFFFAOYSA-N
MW475.32 g/mol
LogP3.07
Rot. Bonds7

About 1-[2-(2,5-difluorophenyl)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide

1-[2-(2,5-difluorophenyl)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide (PubChem CID 109409114) has the molecular formula C19H24F2IN3O and a molecular weight of 475.32 g/mol. Its IUPAC name is 1-[2-(2,5-difluorophenyl)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,5-difluorophenyl)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
PubChem CID109409114
Molecular FormulaC19H24F2IN3O
Molecular Weight475.32 g/mol
Exact Mass475.09
IUPAC Name1-[2-(2,5-difluorophenyl)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1cc(F)ccc1F)NCC(CO)c1ccccc1.I
InChIInChI=1S/C19H23F2N3O.HI/c1-22-19(23-10-9-15-11-17(20)7-8-18(15)21)24-12-16(13-25)14-5-3-2-4-6-14;/h2-8,11,16,25H,9-10,12-13H2,1H3,(H2,22,23,24);1H
InChIKeyUCJVDYIEXHZTQL-UHFFFAOYSA-N
XLogP3.07
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.32
LogP ≤ 53.07
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

1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 109407564
1-[(5-bromo-2-fluorophenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109410888
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109410834
1-(3-fluoropropyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109407562
1-[2-(2,5-difluorophenyl)ethyl]-2,3-dimethylguanidine;hydroiodide
CID 111573047
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111785338
1-[(3-fluorophenyl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109409179
2-fluoro-N-[2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 109409105
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109409232
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111780718
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361970
1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-pentylguanidine
CID 111965479

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-difluorophenyl)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2,5-difluorophenyl)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide (CID 109409114) is 1-[2-(2,5-difluorophenyl)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,5-difluorophenyl)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,5-difluorophenyl)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide is C/N=C(/NCCc1cc(F)ccc1F)NCC(CO)c1ccccc1.I.
What is the InChIKey of 1-[2-(2,5-difluorophenyl)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide?
The InChIKey is UCJVDYIEXHZTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O.HI/c1-22-19(23-10-9-15-11-17(20)7-8-18(15)21)24-12-16(13-25)14-5-3-2-4-6-14;/h2-8,11,16,25H,9-10,12-13H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(2,5-difluorophenyl)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide?
1-[2-(2,5-difluorophenyl)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide has a molecular weight of 475.32 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-difluorophenyl)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109409114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).