2-benzyl-3-[2-(2,5-difluorophenyl)ethyl]-1,1-dimethylguanidine;hydroiodide

C18H22F2IN3 — CID 111600874

IUPAC2-benzyl-3-[2-(2,5-difluorophenyl)ethyl]-1,1-dimethylguanidine;hydroiodide
SMILESCN(C)/C(=N\Cc1ccccc1)NCCc1cc(F)ccc1F.I
InChIInChI=1S/C18H21F2N3.HI/c1-23(2)18(22-13-14-6-4-3-5-7-14)21-11-10-15-12-16(19)8-9-17(15)20;/h3-9,12H,10-11,13H2,1-2H3,(H,21,22);1H
InChIKeyBKBOSBQWSIVUPQ-UHFFFAOYSA-N
MW445.30 g/mol
LogP3.83
Rot. Bonds5

About 2-benzyl-3-[2-(2,5-difluorophenyl)ethyl]-1,1-dimethylguanidine;hydroiodide

2-benzyl-3-[2-(2,5-difluorophenyl)ethyl]-1,1-dimethylguanidine;hydroiodide (PubChem CID 111600874) has the molecular formula C18H22F2IN3 and a molecular weight of 445.30 g/mol. Its IUPAC name is 2-benzyl-3-[2-(2,5-difluorophenyl)ethyl]-1,1-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-3-[2-(2,5-difluorophenyl)ethyl]-1,1-dimethylguanidine;hydroiodide
PubChem CID111600874
Molecular FormulaC18H22F2IN3
Molecular Weight445.30 g/mol
Exact Mass445.08
IUPAC Name2-benzyl-3-[2-(2,5-difluorophenyl)ethyl]-1,1-dimethylguanidine;hydroiodide
SMILESCN(C)/C(=N\Cc1ccccc1)NCCc1cc(F)ccc1F.I
InChIInChI=1S/C18H21F2N3.HI/c1-23(2)18(22-13-14-6-4-3-5-7-14)21-11-10-15-12-16(19)8-9-17(15)20;/h3-9,12H,10-11,13H2,1-2H3,(H,21,22);1H
InChIKeyBKBOSBQWSIVUPQ-UHFFFAOYSA-N
XLogP3.83
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 53.83
H-Bond Donors ≤ 51
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

2-benzyl-3-[2-(2-methoxyphenyl)ethyl]-1,1-dimethylguanidine;hydroiodide
CID 111030115
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
2-benzyl-3-[(2-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111026676
2-benzyl-3-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,1-dimethylguanidine;hydroiodide
CID 111823732
3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,1-dimethylguanidine;hydroiodide
CID 111034192
2-[[N'-benzyl-N-[2-(4-fluoro-2-methylphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044924
2-benzyl-3-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-1,1-dimethylguanidine
CID 111823733
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
3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N,N-dimethylpropanamide
CID 111068269
methyl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111063956

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[2-(2,5-difluorophenyl)ethyl]-1,1-dimethylguanidine;hydroiodide?
The IUPAC name of 2-benzyl-3-[2-(2,5-difluorophenyl)ethyl]-1,1-dimethylguanidine;hydroiodide (CID 111600874) is 2-benzyl-3-[2-(2,5-difluorophenyl)ethyl]-1,1-dimethylguanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-3-[2-(2,5-difluorophenyl)ethyl]-1,1-dimethylguanidine;hydroiodide?
The canonical SMILES for 2-benzyl-3-[2-(2,5-difluorophenyl)ethyl]-1,1-dimethylguanidine;hydroiodide is CN(C)/C(=N\Cc1ccccc1)NCCc1cc(F)ccc1F.I.
What is the InChIKey of 2-benzyl-3-[2-(2,5-difluorophenyl)ethyl]-1,1-dimethylguanidine;hydroiodide?
The InChIKey is BKBOSBQWSIVUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3.HI/c1-23(2)18(22-13-14-6-4-3-5-7-14)21-11-10-15-12-16(19)8-9-17(15)20;/h3-9,12H,10-11,13H2,1-2H3,(H,21,22);1H.
What are the key properties of 2-benzyl-3-[2-(2,5-difluorophenyl)ethyl]-1,1-dimethylguanidine;hydroiodide?
2-benzyl-3-[2-(2,5-difluorophenyl)ethyl]-1,1-dimethylguanidine;hydroiodide has a molecular weight of 445.30 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[2-(2,5-difluorophenyl)ethyl]-1,1-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111600874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).