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

C21H28IN3O2 — CID 111682387

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC(C)Oc1ccccc1OC)NCC1Cc2ccccc21.I
InChIInChI=1S/C21H27N3O2.HI/c1-15(26-20-11-7-6-10-19(20)25-3)13-23-21(22-2)24-14-17-12-16-8-4-5-9-18(16)17;/h4-11,15,17H,12-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyZEDBOJMLCVAFNI-UHFFFAOYSA-N
MW481.38 g/mol
LogP3.59
Rot. Bonds7

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

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111682387) has the molecular formula C21H28IN3O2 and a molecular weight of 481.38 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111682387
Molecular FormulaC21H28IN3O2
Molecular Weight481.38 g/mol
Exact Mass481.12
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCC(C)Oc1ccccc1OC)NCC1Cc2ccccc21.I
InChIInChI=1S/C21H27N3O2.HI/c1-15(26-20-11-7-6-10-19(20)25-3)13-23-21(22-2)24-14-17-12-16-8-4-5-9-18(16)17;/h4-11,15,17H,12-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyZEDBOJMLCVAFNI-UHFFFAOYSA-N
XLogP3.59
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 75494544
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111502914
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942523
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine
CID 111682632
1-[2-(dimethylamino)-2-methylpropyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682643
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111682641
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111313028
1-butyl-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111502959
1-butan-2-yl-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111492013
1-cyclohexyl-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111493148
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703358
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111503327

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide (CID 111682387) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCC(C)Oc1ccccc1OC)NCC1Cc2ccccc21.I.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is ZEDBOJMLCVAFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2.HI/c1-15(26-20-11-7-6-10-19(20)25-3)13-23-21(22-2)24-14-17-12-16-8-4-5-9-18(16)17;/h4-11,15,17H,12-14H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 481.38 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 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-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111682387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).