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

C17H28IN3O — CID 111223188

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1Cc2ccccc21)NCCCOCC.I
InChIInChI=1S/C17H27N3O.HI/c1-3-18-17(19-10-7-11-21-4-2)20-13-15-12-14-8-5-6-9-16(14)15;/h5-6,8-9,15H,3-4,7,10-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyLDULGULEGBHWII-UHFFFAOYSA-N
MW417.34 g/mol
LogP2.93
Rot. Bonds8

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

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide (PubChem CID 111223188) has the molecular formula C17H28IN3O and a molecular weight of 417.34 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
PubChem CID111223188
Molecular FormulaC17H28IN3O
Molecular Weight417.34 g/mol
Exact Mass417.13
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1Cc2ccccc21)NCCCOCC.I
InChIInChI=1S/C17H27N3O.HI/c1-3-18-17(19-10-7-11-21-4-2)20-13-15-12-14-8-5-6-9-16(14)15;/h5-6,8-9,15H,3-4,7,10-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyLDULGULEGBHWII-UHFFFAOYSA-N
XLogP2.93
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 52.93
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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-butyl-3-ethylguanidine
CID 111151570
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-diethylguanidine
CID 110913304
tert-butyl N-[2-[[N'-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884236
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-ethoxybutyl)-2-methylguanidine
CID 111945681
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-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348025
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111187821
2-(cyclopropylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222685
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111225000
2-(3,4-dihydro-2H-chromen-4-ylmethyl)-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111840180
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-ethoxyethyl)-2-methylguanidine
CID 111894569

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide (CID 111223188) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CC1Cc2ccccc21)NCCCOCC.I.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide?
The InChIKey is LDULGULEGBHWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O.HI/c1-3-18-17(19-10-7-11-21-4-2)20-13-15-12-14-8-5-6-9-16(14)15;/h5-6,8-9,15H,3-4,7,10-13H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide has a molecular weight of 417.34 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 2 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-ethoxypropyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111223188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).