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

C14H21N3 — CID 110913304

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-diethylguanidine
SMILESCCNC(=NCC1Cc2ccccc21)NCC
InChIInChI=1S/C14H21N3/c1-3-15-14(16-4-2)17-10-12-9-11-7-5-6-8-13(11)12/h5-8,12H,3-4,9-10H2,1-2H3,(H2,15,16,17)
InChIKeyVACREDLNHFGIMT-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.90
Rot. Bonds4

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

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-diethylguanidine (PubChem CID 110913304) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-diethylguanidine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-diethylguanidine
PubChem CID110913304
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-diethylguanidine
SMILESCCNC(=NCC1Cc2ccccc21)NCC
InChIInChI=1S/C14H21N3/c1-3-15-14(16-4-2)17-10-12-9-11-7-5-6-8-13(11)12/h5-8,12H,3-4,9-10H2,1-2H3,(H2,15,16,17)
InChIKeyVACREDLNHFGIMT-UHFFFAOYSA-N
XLogP1.90
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.90
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

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butyl-3-ethylguanidine
CID 111151570
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butan-2-yl-3-ethylguanidine;hydroiodide
CID 110945991
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111223188
tert-butyl N-[2-[[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884236
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111187821
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401199
2-benzyl-1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethylguanidine
CID 110954756
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909809
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111142768
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine
CID 111608409
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348025
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-propylguanidine;hydroiodide
CID 110912152

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-diethylguanidine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-diethylguanidine (CID 110913304) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-diethylguanidine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-diethylguanidine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-diethylguanidine is CCNC(=NCC1Cc2ccccc21)NCC.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-diethylguanidine?
The InChIKey is VACREDLNHFGIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-3-15-14(16-4-2)17-10-12-9-11-7-5-6-8-13(11)12/h5-8,12H,3-4,9-10H2,1-2H3,(H2,15,16,17).
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-diethylguanidine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-diethylguanidine has a molecular weight of 231.34 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-diethylguanidine is sourced from PubChem (CID 110913304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).