1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-ethoxyethyl)-2-methylguanidine

C15H23N3O — CID 111894569

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-ethoxyethyl)-2-methylguanidine
SMILESCCOCCN/C(=N\C)NCC1Cc2ccccc21
InChIInChI=1S/C15H23N3O/c1-3-19-9-8-17-15(16-2)18-11-13-10-12-6-4-5-7-14(12)13/h4-7,13H,3,8-11H2,1-2H3,(H2,16,17,18)
InChIKeyQSQMKPUXVPKCHN-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.53
Rot. Bonds6

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

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-ethoxyethyl)-2-methylguanidine (PubChem CID 111894569) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-ethoxyethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-ethoxyethyl)-2-methylguanidine
PubChem CID111894569
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-ethoxyethyl)-2-methylguanidine
SMILESCCOCCN/C(=N\C)NCC1Cc2ccccc21
InChIInChI=1S/C15H23N3O/c1-3-19-9-8-17-15(16-2)18-11-13-10-12-6-4-5-7-14(12)13/h4-7,13H,3,8-11H2,1-2H3,(H2,16,17,18)
InChIKeyQSQMKPUXVPKCHN-UHFFFAOYSA-N
XLogP1.53
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-ethoxybutyl)-2-methylguanidine
CID 111945681
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942523
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402325
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111717478
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373622
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine
CID 111574791
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360694
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111223188
1-(2-ethoxyethyl)-2-methyl-3-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propyl]guanidine
CID 111579503
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 110997297
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315016
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897580

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-ethoxyethyl)-2-methylguanidine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-ethoxyethyl)-2-methylguanidine (CID 111894569) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-ethoxyethyl)-2-methylguanidine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-ethoxyethyl)-2-methylguanidine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-ethoxyethyl)-2-methylguanidine is CCOCCN/C(=N\C)NCC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-ethoxyethyl)-2-methylguanidine?
The InChIKey is QSQMKPUXVPKCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-3-19-9-8-17-15(16-2)18-11-13-10-12-6-4-5-7-14(12)13/h4-7,13H,3,8-11H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-ethoxyethyl)-2-methylguanidine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-ethoxyethyl)-2-methylguanidine has a molecular weight of 261.37 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-ethoxyethyl)-2-methylguanidine is sourced from PubChem (CID 111894569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).