2-benzyl-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethylguanidine

C19H23N3 — CID 110954756

IUPAC2-benzyl-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccccc1)NCC1Cc2ccccc21
InChIInChI=1S/C19H23N3/c1-2-20-19(21-13-15-8-4-3-5-9-15)22-14-17-12-16-10-6-7-11-18(16)17/h3-11,17H,2,12-14H2,1H3,(H2,20,21,22)
InChIKeyFEUPSTYWTKGOPR-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.08
Rot. Bonds5

About 2-benzyl-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethylguanidine

2-benzyl-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethylguanidine (PubChem CID 110954756) has the molecular formula C19H23N3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-benzyl-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethylguanidine.

Molecular Properties

Compound Name2-benzyl-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethylguanidine
PubChem CID110954756
Molecular FormulaC19H23N3
Molecular Weight293.41 g/mol
Exact Mass293.19
IUPAC Name2-benzyl-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccccc1)NCC1Cc2ccccc21
InChIInChI=1S/C19H23N3/c1-2-20-19(21-13-15-8-4-3-5-9-15)22-14-17-12-16-10-6-7-11-18(16)17/h3-11,17H,2,12-14H2,1H3,(H2,20,21,22)
InChIKeyFEUPSTYWTKGOPR-UHFFFAOYSA-N
XLogP3.08
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.08
H-Bond Donors ≤ 52
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

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111876643
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111876642
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898046
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-diethylguanidine
CID 110913304
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine
CID 111608409
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109408451
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111535878
1-ethyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-4-yl)methyl]-2-[(4-phenylmethoxyphenyl)methyl]guanidine
CID 109376043
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butyl-3-ethylguanidine
CID 111151570
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
CID 111662086
2-benzyl-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 110953498
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111008915

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethylguanidine?
The IUPAC name of 2-benzyl-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethylguanidine (CID 110954756) is 2-benzyl-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethylguanidine.
What is the SMILES notation for 2-benzyl-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethylguanidine?
The canonical SMILES for 2-benzyl-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethylguanidine is CCN/C(=N\Cc1ccccc1)NCC1Cc2ccccc21.
What is the InChIKey of 2-benzyl-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethylguanidine?
The InChIKey is FEUPSTYWTKGOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3/c1-2-20-19(21-13-15-8-4-3-5-9-15)22-14-17-12-16-10-6-7-11-18(16)17/h3-11,17H,2,12-14H2,1H3,(H2,20,21,22).
What are the key properties of 2-benzyl-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethylguanidine?
2-benzyl-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethylguanidine has a molecular weight of 293.41 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethylguanidine is sourced from PubChem (CID 110954756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).