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

C16H25N3 — CID 111151570

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butyl-3-ethylguanidine
SMILESCCCCN/C(=N/CC1Cc2ccccc21)NCC
InChIInChI=1S/C16H25N3/c1-3-5-10-18-16(17-4-2)19-12-14-11-13-8-6-7-9-15(13)14/h6-9,14H,3-5,10-12H2,1-2H3,(H2,17,18,19)
InChIKeyRXXWMTWEVJFKDG-UHFFFAOYSA-N
MW259.40 g/mol
LogP2.68
Rot. Bonds6

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

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butyl-3-ethylguanidine (PubChem CID 111151570) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butyl-3-ethylguanidine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butyl-3-ethylguanidine
PubChem CID111151570
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butyl-3-ethylguanidine
SMILESCCCCN/C(=N/CC1Cc2ccccc21)NCC
InChIInChI=1S/C16H25N3/c1-3-5-10-18-16(17-4-2)19-12-14-11-13-8-6-7-9-15(13)14/h6-9,14H,3-5,10-12H2,1-2H3,(H2,17,18,19)
InChIKeyRXXWMTWEVJFKDG-UHFFFAOYSA-N
XLogP2.68
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-diethylguanidine
CID 110913304
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111223188
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401199
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butylguanidine
CID 111073415
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butylguanidine;hydroiodide
CID 111073414
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-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348025
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-propylguanidine;hydroiodide
CID 110912152
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

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butyl-3-ethylguanidine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butyl-3-ethylguanidine (CID 111151570) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butyl-3-ethylguanidine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butyl-3-ethylguanidine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butyl-3-ethylguanidine is CCCCN/C(=N/CC1Cc2ccccc21)NCC.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butyl-3-ethylguanidine?
The InChIKey is RXXWMTWEVJFKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3/c1-3-5-10-18-16(17-4-2)19-12-14-11-13-8-6-7-9-15(13)14/h6-9,14H,3-5,10-12H2,1-2H3,(H2,17,18,19).
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butyl-3-ethylguanidine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butyl-3-ethylguanidine has a molecular weight of 259.40 g/mol, XLogP of 2.68, 6 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-butyl-3-ethylguanidine is sourced from PubChem (CID 111151570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).