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

C19H23F2N3O — CID 111823733

IUPAC2-benzyl-3-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,1-dimethylguanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NCC(C)(O)c1ccc(F)cc1F
InChIInChI=1S/C19H23F2N3O/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)
InChIKeyCLCKISKPOVMQBP-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.88
Rot. Bonds5

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

2-benzyl-3-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,1-dimethylguanidine (PubChem CID 111823733) has the molecular formula C19H23F2N3O and a molecular weight of 347.41 g/mol. Its IUPAC name is 2-benzyl-3-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-benzyl-3-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,1-dimethylguanidine
PubChem CID111823733
Molecular FormulaC19H23F2N3O
Molecular Weight347.41 g/mol
Exact Mass347.18
IUPAC Name2-benzyl-3-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,1-dimethylguanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NCC(C)(O)c1ccc(F)cc1F
InChIInChI=1S/C19H23F2N3O/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)
InChIKeyCLCKISKPOVMQBP-UHFFFAOYSA-N
XLogP2.88
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.88
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'}

Analyze 2-benzyl-3-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,1-dimethylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzyl-3-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,1-dimethylguanidine;hydroiodide
CID 111823732
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-(2,4-difluorophenyl)-1-[(3-fluorophenyl)methylamino]propan-2-ol
CID 111334411
2-benzyl-3-[(2-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111026676
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-benzyl-3-(2,2-difluoroethyl)-1,1-dimethylguanidine;hydroiodide
CID 111757669
2-(4-chlorophenyl)-N-[2-(2,4-difluorophenyl)-2-hydroxypropyl]acetamide
CID 111335471
2-benzyl-1,1-dimethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111028586

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,1-dimethylguanidine?
The IUPAC name of 2-benzyl-3-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,1-dimethylguanidine (CID 111823733) is 2-benzyl-3-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,1-dimethylguanidine.
What is the SMILES notation for 2-benzyl-3-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,1-dimethylguanidine?
The canonical SMILES for 2-benzyl-3-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,1-dimethylguanidine is CN(C)/C(=N\Cc1ccccc1)NCC(C)(O)c1ccc(F)cc1F.
What is the InChIKey of 2-benzyl-3-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,1-dimethylguanidine?
The InChIKey is CLCKISKPOVMQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O/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).
What are the key properties of 2-benzyl-3-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,1-dimethylguanidine?
2-benzyl-3-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,1-dimethylguanidine has a molecular weight of 347.41 g/mol, XLogP of 2.88, 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 is sourced from PubChem (CID 111823733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).