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

C16H26IN3 — CID 110945991

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butan-2-yl-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1Cc2ccccc21)NC(C)CC.I
InChIInChI=1S/C16H25N3.HI/c1-4-12(3)19-16(17-5-2)18-11-14-10-13-8-6-7-9-15(13)14;/h6-9,12,14H,4-5,10-11H2,1-3H3,(H2,17,18,19);1H
InChIKeyJQSOZRFOAOFFCQ-UHFFFAOYSA-N
MW387.31 g/mol
LogP3.30
Rot. Bonds5

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

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butan-2-yl-3-ethylguanidine;hydroiodide (PubChem CID 110945991) has the molecular formula C16H26IN3 and a molecular weight of 387.31 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butan-2-yl-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butan-2-yl-3-ethylguanidine;hydroiodide
PubChem CID110945991
Molecular FormulaC16H26IN3
Molecular Weight387.31 g/mol
Exact Mass387.12
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butan-2-yl-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1Cc2ccccc21)NC(C)CC.I
InChIInChI=1S/C16H25N3.HI/c1-4-12(3)19-16(17-5-2)18-11-14-10-13-8-6-7-9-15(13)14;/h6-9,12,14H,4-5,10-11H2,1-3H3,(H2,17,18,19);1H
InChIKeyJQSOZRFOAOFFCQ-UHFFFAOYSA-N
XLogP3.30
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.31
LogP ≤ 53.30
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'}, {'alert_name': 'iodine', '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-butyl-3-ethylguanidine
CID 111151570
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
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-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111142768
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-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
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-(3-methylbutyl)guanidine;hydroiodide
CID 111073412
1-butan-2-yl-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 110945407

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butan-2-yl-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butan-2-yl-3-ethylguanidine;hydroiodide (CID 110945991) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butan-2-yl-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butan-2-yl-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butan-2-yl-3-ethylguanidine;hydroiodide is CCN/C(=N\CC1Cc2ccccc21)NC(C)CC.I.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butan-2-yl-3-ethylguanidine;hydroiodide?
The InChIKey is JQSOZRFOAOFFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3.HI/c1-4-12(3)19-16(17-5-2)18-11-14-10-13-8-6-7-9-15(13)14;/h6-9,12,14H,4-5,10-11H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butan-2-yl-3-ethylguanidine;hydroiodide?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butan-2-yl-3-ethylguanidine;hydroiodide has a molecular weight of 387.31 g/mol, XLogP of 3.30, 5 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-butan-2-yl-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 110945991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).