1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide

C23H31F2IN4O — CID 109418427

IUPAC1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCC1CCN(c2ccc(F)c(F)c2)C1.I
InChIInChI=1S/C23H30F2N4O.HI/c1-3-26-22(28-16-23(2,30)18-7-5-4-6-8-18)27-14-17-11-12-29(15-17)19-9-10-20(24)21(25)13-19;/h4-10,13,17,30H,3,11-12,14-16H2,1-2H3,(H2,26,27,28);1H
InChIKeyWGINQNBTUFUJCE-UHFFFAOYSA-N
MW544.43 g/mol
LogP3.87
Rot. Bonds7

About 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide

1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide (PubChem CID 109418427) has the molecular formula C23H31F2IN4O and a molecular weight of 544.43 g/mol. Its IUPAC name is 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
PubChem CID109418427
Molecular FormulaC23H31F2IN4O
Molecular Weight544.43 g/mol
Exact Mass544.15
IUPAC Name1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccccc1)NCC1CCN(c2ccc(F)c(F)c2)C1.I
InChIInChI=1S/C23H30F2N4O.HI/c1-3-26-22(28-16-23(2,30)18-7-5-4-6-8-18)27-14-17-11-12-29(15-17)19-9-10-20(24)21(25)13-19;/h4-10,13,17,30H,3,11-12,14-16H2,1-2H3,(H2,26,27,28);1H
InChIKeyWGINQNBTUFUJCE-UHFFFAOYSA-N
XLogP3.87
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.43
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-2-(2-hydroxy-2-phenylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 109417736
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111313668
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 111180019
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111660680
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111902762
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111879719
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477928
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111854197
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111610194
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111007282
2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine
CID 110948268
2-benzyl-3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1,1-dimethylguanidine;hydroiodide
CID 111084730

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide (CID 109418427) is 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccccc1)NCC1CCN(c2ccc(F)c(F)c2)C1.I.
What is the InChIKey of 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
The InChIKey is WGINQNBTUFUJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N4O.HI/c1-3-26-22(28-16-23(2,30)18-7-5-4-6-8-18)27-14-17-11-12-29(15-17)19-9-10-20(24)21(25)13-19;/h4-10,13,17,30H,3,11-12,14-16H2,1-2H3,(H2,26,27,28);1H.
What are the key properties of 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide?
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 544.43 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109418427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).