2-benzyl-3-[(4-cyanophenyl)methyl]-1,1-dimethylguanidine

C18H20N4 — CID 111052373

IUPAC2-benzyl-3-[(4-cyanophenyl)methyl]-1,1-dimethylguanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NCc1ccc(C#N)cc1
InChIInChI=1S/C18H20N4/c1-22(2)18(20-13-16-6-4-3-5-7-16)21-14-17-10-8-15(12-19)9-11-17/h3-11H,13-14H2,1-2H3,(H,20,21)
InChIKeyZXHYXULBJRCZQF-UHFFFAOYSA-N
MW292.39 g/mol
LogP2.77
Rot. Bonds4

About 2-benzyl-3-[(4-cyanophenyl)methyl]-1,1-dimethylguanidine

2-benzyl-3-[(4-cyanophenyl)methyl]-1,1-dimethylguanidine (PubChem CID 111052373) has the molecular formula C18H20N4 and a molecular weight of 292.39 g/mol. Its IUPAC name is 2-benzyl-3-[(4-cyanophenyl)methyl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-benzyl-3-[(4-cyanophenyl)methyl]-1,1-dimethylguanidine
PubChem CID111052373
Molecular FormulaC18H20N4
Molecular Weight292.39 g/mol
Exact Mass292.17
IUPAC Name2-benzyl-3-[(4-cyanophenyl)methyl]-1,1-dimethylguanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NCc1ccc(C#N)cc1
InChIInChI=1S/C18H20N4/c1-22(2)18(20-13-16-6-4-3-5-7-16)21-14-17-10-8-15(12-19)9-11-17/h3-11H,13-14H2,1-2H3,(H,20,21)
InChIKeyZXHYXULBJRCZQF-UHFFFAOYSA-N
XLogP2.77
TPSA51.42 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]-N-methylbenzamide
CID 111048456
2-benzyl-3-[[4-(ethoxymethyl)phenyl]methyl]-1,1-dimethylguanidine
CID 111054171
4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]benzamide
CID 111030268
2-benzyl-1,1-dimethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111045119
3-benzyl-1,1-dimethyl-2-(pyridin-3-ylmethyl)guanidine
CID 111023402
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111058875
2-benzyl-3-[(2-fluorophenyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111026676
N-[4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]phenyl]furan-2-carboxamide
CID 111040414
3-benzyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111052099
2-benzyl-3-[(2,5-dimethylfuran-3-yl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111580768
N-[5-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-2-methoxyphenyl]acetamide;hydroiodide
CID 111094577

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(4-cyanophenyl)methyl]-1,1-dimethylguanidine?
The IUPAC name of 2-benzyl-3-[(4-cyanophenyl)methyl]-1,1-dimethylguanidine (CID 111052373) is 2-benzyl-3-[(4-cyanophenyl)methyl]-1,1-dimethylguanidine.
What is the SMILES notation for 2-benzyl-3-[(4-cyanophenyl)methyl]-1,1-dimethylguanidine?
The canonical SMILES for 2-benzyl-3-[(4-cyanophenyl)methyl]-1,1-dimethylguanidine is CN(C)/C(=N\Cc1ccccc1)NCc1ccc(C#N)cc1.
What is the InChIKey of 2-benzyl-3-[(4-cyanophenyl)methyl]-1,1-dimethylguanidine?
The InChIKey is ZXHYXULBJRCZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4/c1-22(2)18(20-13-16-6-4-3-5-7-16)21-14-17-10-8-15(12-19)9-11-17/h3-11H,13-14H2,1-2H3,(H,20,21).
What are the key properties of 2-benzyl-3-[(4-cyanophenyl)methyl]-1,1-dimethylguanidine?
2-benzyl-3-[(4-cyanophenyl)methyl]-1,1-dimethylguanidine has a molecular weight of 292.39 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(4-cyanophenyl)methyl]-1,1-dimethylguanidine is sourced from PubChem (CID 111052373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).