2-benzyl-1-ethyl-3-[(4-hydroxyphenyl)methyl]guanidine

C17H21N3O — CID 110953698

IUPAC2-benzyl-1-ethyl-3-[(4-hydroxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1)NCc1ccc(O)cc1
InChIInChI=1S/C17H21N3O/c1-2-18-17(19-12-14-6-4-3-5-7-14)20-13-15-8-10-16(21)11-9-15/h3-11,21H,2,12-13H2,1H3,(H2,18,19,20)
InChIKeyAIVOYDDJXHSJAR-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.65
Rot. Bonds5

About 2-benzyl-1-ethyl-3-[(4-hydroxyphenyl)methyl]guanidine

2-benzyl-1-ethyl-3-[(4-hydroxyphenyl)methyl]guanidine (PubChem CID 110953698) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 2-benzyl-1-ethyl-3-[(4-hydroxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1-ethyl-3-[(4-hydroxyphenyl)methyl]guanidine
PubChem CID110953698
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name2-benzyl-1-ethyl-3-[(4-hydroxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1)NCc1ccc(O)cc1
InChIInChI=1S/C17H21N3O/c1-2-18-17(19-12-14-6-4-3-5-7-14)20-13-15-8-10-16(21)11-9-15/h3-11,21H,2,12-13H2,1H3,(H2,18,19,20)
InChIKeyAIVOYDDJXHSJAR-UHFFFAOYSA-N
XLogP2.65
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.65
H-Bond Donors ≤ 53
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-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine
CID 110953544
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111176022
1,3-diethyl-2-[[4-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 110925501
2-benzyl-1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 110955032
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-(2-phenylpropyl)guanidine
CID 111342533
1-benzyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 110954610
2-benzyl-1-ethyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 110953152
1-benzyl-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
CID 110954677
1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 110953555
1-benzyl-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 110954805
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111130923
1-ethyl-2,3-bis[(4-methoxyphenyl)methyl]guanidine
CID 111181237

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-ethyl-3-[(4-hydroxyphenyl)methyl]guanidine?
The IUPAC name of 2-benzyl-1-ethyl-3-[(4-hydroxyphenyl)methyl]guanidine (CID 110953698) is 2-benzyl-1-ethyl-3-[(4-hydroxyphenyl)methyl]guanidine.
What is the SMILES notation for 2-benzyl-1-ethyl-3-[(4-hydroxyphenyl)methyl]guanidine?
The canonical SMILES for 2-benzyl-1-ethyl-3-[(4-hydroxyphenyl)methyl]guanidine is CCN/C(=N\Cc1ccccc1)NCc1ccc(O)cc1.
What is the InChIKey of 2-benzyl-1-ethyl-3-[(4-hydroxyphenyl)methyl]guanidine?
The InChIKey is AIVOYDDJXHSJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-2-18-17(19-12-14-6-4-3-5-7-14)20-13-15-8-10-16(21)11-9-15/h3-11,21H,2,12-13H2,1H3,(H2,18,19,20).
What are the key properties of 2-benzyl-1-ethyl-3-[(4-hydroxyphenyl)methyl]guanidine?
2-benzyl-1-ethyl-3-[(4-hydroxyphenyl)methyl]guanidine has a molecular weight of 283.38 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-ethyl-3-[(4-hydroxyphenyl)methyl]guanidine is sourced from PubChem (CID 110953698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).