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

C13H20IN3 — CID 110912152

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-propylguanidine;hydroiodide
SMILESCCCN/C(N)=N/CC1Cc2ccccc21.I
InChIInChI=1S/C13H19N3.HI/c1-2-7-15-13(14)16-9-11-8-10-5-3-4-6-12(10)11;/h3-6,11H,2,7-9H2,1H3,(H3,14,15,16);1H
InChIKeyQJAIVCGALLYTQT-UHFFFAOYSA-N
MW345.23 g/mol
LogP2.26
Rot. Bonds4

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

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-propylguanidine;hydroiodide (PubChem CID 110912152) has the molecular formula C13H20IN3 and a molecular weight of 345.23 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-propylguanidine;hydroiodide.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-propylguanidine;hydroiodide
PubChem CID110912152
Molecular FormulaC13H20IN3
Molecular Weight345.23 g/mol
Exact Mass345.07
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-propylguanidine;hydroiodide
SMILESCCCN/C(N)=N/CC1Cc2ccccc21.I
InChIInChI=1S/C13H19N3.HI/c1-2-7-15-13(14)16-9-11-8-10-5-3-4-6-12(10)11;/h3-6,11H,2,7-9H2,1H3,(H3,14,15,16);1H
InChIKeyQJAIVCGALLYTQT-UHFFFAOYSA-N
XLogP2.26
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.23
LogP ≤ 52.26
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'}

Analyze 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-propylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-butylguanidine;hydroiodide
CID 111073414
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-(3-methylbutyl)guanidine;hydroiodide
CID 111073412
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-morpholin-4-ylpropyl)guanidine
CID 111073429
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-(4-methoxyphenyl)guanidine;hydroiodide
CID 111073410
2-[(2-phenylcyclopropyl)methyl]-1-propylguanidine;hydroiodide
CID 111810605
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)-1,1,3,3-tetramethylguanidine
CID 111073437
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

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-propylguanidine;hydroiodide?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-propylguanidine;hydroiodide (CID 110912152) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-propylguanidine;hydroiodide.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-propylguanidine;hydroiodide?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-propylguanidine;hydroiodide is CCCN/C(N)=N/CC1Cc2ccccc21.I.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-propylguanidine;hydroiodide?
The InChIKey is QJAIVCGALLYTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3.HI/c1-2-7-15-13(14)16-9-11-8-10-5-3-4-6-12(10)11;/h3-6,11H,2,7-9H2,1H3,(H3,14,15,16);1H.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-propylguanidine;hydroiodide?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1-propylguanidine;hydroiodide has a molecular weight of 345.23 g/mol, XLogP of 2.26, 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-propylguanidine;hydroiodide is sourced from PubChem (CID 110912152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).