2-benzyl-1,1-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine

C16H23N5 — CID 111066939

IUPAC2-benzyl-1,1-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NCCc1cnn(C)c1
InChIInChI=1S/C16H23N5/c1-20(2)16(18-11-14-7-5-4-6-8-14)17-10-9-15-12-19-21(3)13-15/h4-8,12-13H,9-11H2,1-3H3,(H,17,18)
InChIKeyIOAZHBOWWIGARP-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.67
Rot. Bonds5

About 2-benzyl-1,1-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine

2-benzyl-1,1-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine (PubChem CID 111066939) has the molecular formula C16H23N5 and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-benzyl-1,1-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1,1-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
PubChem CID111066939
Molecular FormulaC16H23N5
Molecular Weight285.39 g/mol
Exact Mass285.20
IUPAC Name2-benzyl-1,1-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NCCc1cnn(C)c1
InChIInChI=1S/C16H23N5/c1-20(2)16(18-11-14-7-5-4-6-8-14)17-10-9-15-12-19-21(3)13-15/h4-8,12-13H,9-11H2,1-3H3,(H,17,18)
InChIKeyIOAZHBOWWIGARP-UHFFFAOYSA-N
XLogP1.67
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
2-benzyl-1,1-dimethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 111806220
2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135104
3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,1-dimethylguanidine;hydroiodide
CID 111034192
2-benzyl-1,1-dimethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111036891
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111286428
2-benzyl-1,1-dimethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111024333
2-benzyl-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,1-dimethylguanidine
CID 111806680
3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-1,1-dimethylguanidine
CID 75364745
2-benzyl-1,1-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111085476
3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N,N-dimethylpropanamide
CID 111068269
2-benzyl-3-[2-(2-methoxyphenyl)ethyl]-1,1-dimethylguanidine;hydroiodide
CID 111030115

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,1-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The IUPAC name of 2-benzyl-1,1-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine (CID 111066939) is 2-benzyl-1,1-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 2-benzyl-1,1-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The canonical SMILES for 2-benzyl-1,1-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine is CN(C)/C(=N\Cc1ccccc1)NCCc1cnn(C)c1.
What is the InChIKey of 2-benzyl-1,1-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
The InChIKey is IOAZHBOWWIGARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5/c1-20(2)16(18-11-14-7-5-4-6-8-14)17-10-9-15-12-19-21(3)13-15/h4-8,12-13H,9-11H2,1-3H3,(H,17,18).
What are the key properties of 2-benzyl-1,1-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine?
2-benzyl-1,1-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine has a molecular weight of 285.39 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,1-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111066939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).