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

C14H22IN3O — CID 110942523

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOC)NCC1Cc2ccccc21.I
InChIInChI=1S/C14H21N3O.HI/c1-15-14(16-7-8-18-2)17-10-12-9-11-5-3-4-6-13(11)12;/h3-6,12H,7-10H2,1-2H3,(H2,15,16,17);1H
InChIKeyUAWZBXGFIBCASP-UHFFFAOYSA-N
MW375.25 g/mol
LogP1.76
Rot. Bonds5

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

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide (PubChem CID 110942523) has the molecular formula C14H22IN3O and a molecular weight of 375.25 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
PubChem CID110942523
Molecular FormulaC14H22IN3O
Molecular Weight375.25 g/mol
Exact Mass375.08
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCOC)NCC1Cc2ccccc21.I
InChIInChI=1S/C14H21N3O.HI/c1-15-14(16-7-8-18-2)17-10-12-9-11-5-3-4-6-13(11)12;/h3-6,12H,7-10H2,1-2H3,(H2,15,16,17);1H
InChIKeyUAWZBXGFIBCASP-UHFFFAOYSA-N
XLogP1.76
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 51.76
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

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-ethoxyethyl)-2-methylguanidine
CID 111894569
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373622
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-ethoxybutyl)-2-methylguanidine
CID 111945681
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402325
1-(3-methoxypropyl)-2-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine
CID 110975219
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360694
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111717478
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 110940538
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682387
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897580
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine
CID 111574791
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109429561

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide (CID 110942523) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide is C/N=C(\NCCOC)NCC1Cc2ccccc21.I.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide?
The InChIKey is UAWZBXGFIBCASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O.HI/c1-15-14(16-7-8-18-2)17-10-12-9-11-5-3-4-6-13(11)12;/h3-6,12H,7-10H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide has a molecular weight of 375.25 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110942523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).