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

C18H19IN4O2 — CID 111074876

IUPAC2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/CCN2C(=O)c3ccccc3C2=O)c1.I
InChIInChI=1S/C18H18N4O2.HI/c1-12-5-4-6-13(11-12)21-18(19)20-9-10-22-16(23)14-7-2-3-8-15(14)17(22)24;/h2-8,11H,9-10H2,1H3,(H3,19,20,21);1H
InChIKeyQQCWOSVSSATHDA-UHFFFAOYSA-N
MW450.28 g/mol
LogP2.64
Rot. Bonds4

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

2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide (PubChem CID 111074876) has the molecular formula C18H19IN4O2 and a molecular weight of 450.28 g/mol. Its IUPAC name is 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
PubChem CID111074876
Molecular FormulaC18H19IN4O2
Molecular Weight450.28 g/mol
Exact Mass450.06
IUPAC Name2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/CCN2C(=O)c3ccccc3C2=O)c1.I
InChIInChI=1S/C18H18N4O2.HI/c1-12-5-4-6-13(11-12)21-18(19)20-9-10-22-16(23)14-7-2-3-8-15(14)17(22)24;/h2-8,11H,9-10H2,1H3,(H3,19,20,21);1H
InChIKeyQQCWOSVSSATHDA-UHFFFAOYSA-N
XLogP2.64
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.28
LogP ≤ 52.64
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

1-(2,6-diethylphenyl)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]guanidine;hydroiodide
CID 111074902
1-(3,4-dimethylphenyl)-2-[4-(1,3-dioxoisoindol-2-yl)butyl]guanidine
CID 111810630
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
N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]acetamide;hydroiodide
CID 111027903
O-[2-(1,3-dioxoisoindol-2-yl)ethyl] N-(3-methylphenyl)carbamothioate
CID 5278672
1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111022869
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]guanidine;hydroiodide
CID 119119811
2-butyl-1-(3-methylphenyl)guanidine;hydroiodide
CID 111023150
2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine
CID 111023654
N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]benzamide;hydroiodide
CID 111094048
3-[[amino-(3-methylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111068179

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide (CID 111074876) is 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide is Cc1cccc(N/C(N)=N/CCN2C(=O)c3ccccc3C2=O)c1.I.
What is the InChIKey of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The InChIKey is QQCWOSVSSATHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2.HI/c1-12-5-4-6-13(11-12)21-18(19)20-9-10-22-16(23)14-7-2-3-8-15(14)17(22)24;/h2-8,11H,9-10H2,1H3,(H3,19,20,21);1H.
What are the key properties of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide?
2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide has a molecular weight of 450.28 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111074876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).