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

C20H27N3O — CID 111054171

IUPAC2-benzyl-3-[[4-(ethoxymethyl)phenyl]methyl]-1,1-dimethylguanidine
SMILESCCOCc1ccc(CN/C(=N/Cc2ccccc2)N(C)C)cc1
InChIInChI=1S/C20H27N3O/c1-4-24-16-19-12-10-18(11-13-19)15-22-20(23(2)3)21-14-17-8-6-5-7-9-17/h5-13H,4,14-16H2,1-3H3,(H,21,22)
InChIKeyFUCAENWGYSDSSX-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.43
Rot. Bonds7

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

2-benzyl-3-[[4-(ethoxymethyl)phenyl]methyl]-1,1-dimethylguanidine (PubChem CID 111054171) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 2-benzyl-3-[[4-(ethoxymethyl)phenyl]methyl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-benzyl-3-[[4-(ethoxymethyl)phenyl]methyl]-1,1-dimethylguanidine
PubChem CID111054171
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name2-benzyl-3-[[4-(ethoxymethyl)phenyl]methyl]-1,1-dimethylguanidine
SMILESCCOCc1ccc(CN/C(=N/Cc2ccccc2)N(C)C)cc1
InChIInChI=1S/C20H27N3O/c1-4-24-16-19-12-10-18(11-13-19)15-22-20(23(2)3)21-14-17-8-6-5-7-9-17/h5-13H,4,14-16H2,1-3H3,(H,21,22)
InChIKeyFUCAENWGYSDSSX-UHFFFAOYSA-N
XLogP3.43
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.43
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

2-benzyl-3-[(4-cyanophenyl)methyl]-1,1-dimethylguanidine
CID 111052373
2-benzyl-1,1-dimethyl-3-(4-phenylmethoxybutyl)guanidine
CID 111093695
4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]benzamide
CID 111030268
4-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]-N-methylbenzamide
CID 111048456
2-benzyl-1,1-dimethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111045119
2-benzyl-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,1-dimethylguanidine
CID 111099456
3-benzyl-1,1-dimethyl-2-(pyridin-3-ylmethyl)guanidine
CID 111023402
3-benzyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 111052099
ethyl 5-[[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]methyl]furan-2-carboxylate;hydroiodide
CID 111859518
3-ethyl-1,1-dimethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111856596
4-[[[[[4-(ethoxymethyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111875177
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[[4-(ethoxymethyl)phenyl]methyl]-1,1-dimethylguanidine?
The IUPAC name of 2-benzyl-3-[[4-(ethoxymethyl)phenyl]methyl]-1,1-dimethylguanidine (CID 111054171) is 2-benzyl-3-[[4-(ethoxymethyl)phenyl]methyl]-1,1-dimethylguanidine.
What is the SMILES notation for 2-benzyl-3-[[4-(ethoxymethyl)phenyl]methyl]-1,1-dimethylguanidine?
The canonical SMILES for 2-benzyl-3-[[4-(ethoxymethyl)phenyl]methyl]-1,1-dimethylguanidine is CCOCc1ccc(CN/C(=N/Cc2ccccc2)N(C)C)cc1.
What is the InChIKey of 2-benzyl-3-[[4-(ethoxymethyl)phenyl]methyl]-1,1-dimethylguanidine?
The InChIKey is FUCAENWGYSDSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-4-24-16-19-12-10-18(11-13-19)15-22-20(23(2)3)21-14-17-8-6-5-7-9-17/h5-13H,4,14-16H2,1-3H3,(H,21,22).
What are the key properties of 2-benzyl-3-[[4-(ethoxymethyl)phenyl]methyl]-1,1-dimethylguanidine?
2-benzyl-3-[[4-(ethoxymethyl)phenyl]methyl]-1,1-dimethylguanidine has a molecular weight of 325.46 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[[4-(ethoxymethyl)phenyl]methyl]-1,1-dimethylguanidine is sourced from PubChem (CID 111054171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).