2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine

C18H23N3 — CID 111022931

IUPAC2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NCCc1ccccc1
InChIInChI=1S/C18H23N3/c1-21(2)18(20-15-17-11-7-4-8-12-17)19-14-13-16-9-5-3-6-10-16/h3-12H,13-15H2,1-2H3,(H,19,20)
InChIKeyYNVZVZCUYFYJHY-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.94
Rot. Bonds5

About 2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine

2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine (PubChem CID 111022931) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
PubChem CID111022931
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC Name2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NCCc1ccccc1
InChIInChI=1S/C18H23N3/c1-21(2)18(20-15-17-11-7-4-8-12-17)19-14-13-16-9-5-3-6-10-16/h3-12H,13-15H2,1-2H3,(H,19,20)
InChIKeyYNVZVZCUYFYJHY-UHFFFAOYSA-N
XLogP2.94
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.94
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'}

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Related Compounds

2-benzyl-1,1-dimethyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111024333
2-benzyl-1,1-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111066939
2-benzyl-1,1-dimethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 111802496
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
3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,1-dimethylguanidine;hydroiodide
CID 111034192
2-benzyl-1,1-dimethyl-3-(3-methylsulfanylpropyl)guanidine
CID 111492828
2-benzyl-1,1-dimethyl-3-pent-3-enylguanidine
CID 111587965
2-benzyl-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,1-dimethylguanidine
CID 111806680
2-benzyl-3-[2-(2,5-difluorophenyl)ethyl]-1,1-dimethylguanidine;hydroiodide
CID 111600874
methyl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111063956
2-benzyl-3-[2-[ethyl(propyl)amino]ethyl]-1,1-dimethylguanidine
CID 111600570

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine?
The IUPAC name of 2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine (CID 111022931) is 2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine.
What is the SMILES notation for 2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine?
The canonical SMILES for 2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine is CN(C)/C(=N\Cc1ccccc1)NCCc1ccccc1.
What is the InChIKey of 2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine?
The InChIKey is YNVZVZCUYFYJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3/c1-21(2)18(20-15-17-11-7-4-8-12-17)19-14-13-16-9-5-3-6-10-16/h3-12H,13-15H2,1-2H3,(H,19,20).
What are the key properties of 2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine?
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine has a molecular weight of 281.40 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine is sourced from PubChem (CID 111022931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).