1-(2,6-diethylphenyl)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]guanidine;hydroiodide

C21H25IN4O2 — CID 111074902

IUPAC1-(2,6-diethylphenyl)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]guanidine;hydroiodide
SMILESCCc1cccc(CC)c1N/C(N)=N/CCN1C(=O)c2ccccc2C1=O.I
InChIInChI=1S/C21H24N4O2.HI/c1-3-14-8-7-9-15(4-2)18(14)24-21(22)23-12-13-25-19(26)16-10-5-6-11-17(16)20(25)27;/h5-11H,3-4,12-13H2,1-2H3,(H3,22,23,24);1H
InChIKeyNTBPOXYPCIQJDW-UHFFFAOYSA-N
MW492.36 g/mol
LogP3.45
Rot. Bonds6

About 1-(2,6-diethylphenyl)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]guanidine;hydroiodide

1-(2,6-diethylphenyl)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111074902) has the molecular formula C21H25IN4O2 and a molecular weight of 492.36 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]guanidine;hydroiodide
PubChem CID111074902
Molecular FormulaC21H25IN4O2
Molecular Weight492.36 g/mol
Exact Mass492.10
IUPAC Name1-(2,6-diethylphenyl)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]guanidine;hydroiodide
SMILESCCc1cccc(CC)c1N/C(N)=N/CCN1C(=O)c2ccccc2C1=O.I
InChIInChI=1S/C21H24N4O2.HI/c1-3-14-8-7-9-15(4-2)18(14)24-21(22)23-12-13-25-19(26)16-10-5-6-11-17(16)20(25)27;/h5-11H,3-4,12-13H2,1-2H3,(H3,22,23,24);1H
InChIKeyNTBPOXYPCIQJDW-UHFFFAOYSA-N
XLogP3.45
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.36
LogP ≤ 53.45
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111074876
1-(2,6-diethylphenyl)-2-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]guanidine;hydroiodide
CID 111812452
1-(2,6-diethylphenyl)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108874868
1-(2,6-diethylphenyl)-2-(2-sulfamoylethyl)guanidine
CID 111046599
2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(3-ethylphenyl)guanidine
CID 111810636
2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(4-methylphenyl)guanidine
CID 111810676
2-(2-tert-butylsulfonylethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111812125
1-(3,4-dimethylphenyl)-2-[4-(1,3-dioxoisoindol-2-yl)butyl]guanidine
CID 111810630
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-propylguanidine
CID 111810690
1-(2,6-diethylphenyl)-2-(2-methylpropyl)guanidine;hydroiodide
CID 110912607
1-(2,6-diethylphenyl)-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111057091
2-(2-butoxyethyl)-1-(2,6-diethylphenyl)guanidine;hydroiodide
CID 111075012

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(2,6-diethylphenyl)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]guanidine;hydroiodide (CID 111074902) is 1-(2,6-diethylphenyl)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2,6-diethylphenyl)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2,6-diethylphenyl)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]guanidine;hydroiodide is CCc1cccc(CC)c1N/C(N)=N/CCN1C(=O)c2ccccc2C1=O.I.
What is the InChIKey of 1-(2,6-diethylphenyl)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is NTBPOXYPCIQJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2.HI/c1-3-14-8-7-9-15(4-2)18(14)24-21(22)23-12-13-25-19(26)16-10-5-6-11-17(16)20(25)27;/h5-11H,3-4,12-13H2,1-2H3,(H3,22,23,24);1H.
What are the key properties of 1-(2,6-diethylphenyl)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]guanidine;hydroiodide?
1-(2,6-diethylphenyl)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 492.36 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111074902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).