2-benzyl-3-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,1-dimethylguanidine;hydroiodide

C19H24F2IN3O — CID 111823732

IUPAC2-benzyl-3-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,1-dimethylguanidine;hydroiodide
SMILESCN(C)/C(=N\Cc1ccccc1)NCC(C)(O)c1ccc(F)cc1F.I
InChIInChI=1S/C19H23F2N3O.HI/c1-19(25,16-10-9-15(20)11-17(16)21)13-23-18(24(2)3)22-12-14-7-5-4-6-8-14;/h4-11,25H,12-13H2,1-3H3,(H,22,23);1H
InChIKeyRJPJBSBVYGASPJ-UHFFFAOYSA-N
MW475.32 g/mol
LogP3.50
Rot. Bonds5

About 2-benzyl-3-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,1-dimethylguanidine;hydroiodide

2-benzyl-3-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,1-dimethylguanidine;hydroiodide (PubChem CID 111823732) has the molecular formula C19H24F2IN3O and a molecular weight of 475.32 g/mol. Its IUPAC name is 2-benzyl-3-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,1-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-3-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,1-dimethylguanidine;hydroiodide
PubChem CID111823732
Molecular FormulaC19H24F2IN3O
Molecular Weight475.32 g/mol
Exact Mass475.09
IUPAC Name2-benzyl-3-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,1-dimethylguanidine;hydroiodide
SMILESCN(C)/C(=N\Cc1ccccc1)NCC(C)(O)c1ccc(F)cc1F.I
InChIInChI=1S/C19H23F2N3O.HI/c1-19(25,16-10-9-15(20)11-17(16)21)13-23-18(24(2)3)22-12-14-7-5-4-6-8-14;/h4-11,25H,12-13H2,1-3H3,(H,22,23);1H
InChIKeyRJPJBSBVYGASPJ-UHFFFAOYSA-N
XLogP3.50
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.32
LogP ≤ 53.50
H-Bond Donors ≤ 52
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-benzyl-3-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,1-dimethylguanidine
CID 111823733
2-benzyl-3-[2-(2,5-difluorophenyl)ethyl]-1,1-dimethylguanidine;hydroiodide
CID 111600874
N-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-4-phenylbutanamide
CID 111335375
2-benzyl-3-[(2-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111026676
2-(2,4-difluorophenyl)-1-[(3-fluorophenyl)methylamino]propan-2-ol
CID 111334411
2-benzyl-3-(2,2-difluoroethyl)-1,1-dimethylguanidine;hydroiodide
CID 111757669
3-ethyl-2-[(4-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111231264
2-benzyl-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1,1-dimethylguanidine
CID 111029394
N-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-4-[(dimethylamino)methyl]benzamide
CID 111335508
N-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-2-methylpropanamide
CID 111335414
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
2-(4-chlorophenyl)-N-[2-(2,4-difluorophenyl)-2-hydroxypropyl]acetamide
CID 111335471

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,1-dimethylguanidine;hydroiodide?
The IUPAC name of 2-benzyl-3-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,1-dimethylguanidine;hydroiodide (CID 111823732) is 2-benzyl-3-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,1-dimethylguanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-3-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,1-dimethylguanidine;hydroiodide?
The canonical SMILES for 2-benzyl-3-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,1-dimethylguanidine;hydroiodide is CN(C)/C(=N\Cc1ccccc1)NCC(C)(O)c1ccc(F)cc1F.I.
What is the InChIKey of 2-benzyl-3-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,1-dimethylguanidine;hydroiodide?
The InChIKey is RJPJBSBVYGASPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O.HI/c1-19(25,16-10-9-15(20)11-17(16)21)13-23-18(24(2)3)22-12-14-7-5-4-6-8-14;/h4-11,25H,12-13H2,1-3H3,(H,22,23);1H.
What are the key properties of 2-benzyl-3-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,1-dimethylguanidine;hydroiodide?
2-benzyl-3-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,1-dimethylguanidine;hydroiodide has a molecular weight of 475.32 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,1-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111823732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).