2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(4-methylphenyl)guanidine

C20H22N4O2 — CID 111810676

IUPAC2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(4-methylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/CCCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H22N4O2/c1-14-8-10-15(11-9-14)23-20(21)22-12-4-5-13-24-18(25)16-6-2-3-7-17(16)19(24)26/h2-3,6-11H,4-5,12-13H2,1H3,(H3,21,22,23)
InChIKeyDNHAUDKDLAEJAB-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.80
Rot. Bonds6

About 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(4-methylphenyl)guanidine

2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(4-methylphenyl)guanidine (PubChem CID 111810676) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(4-methylphenyl)guanidine.

Molecular Properties

Compound Name2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(4-methylphenyl)guanidine
PubChem CID111810676
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(4-methylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/CCCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H22N4O2/c1-14-8-10-15(11-9-14)23-20(21)22-12-4-5-13-24-18(25)16-6-2-3-7-17(16)19(24)26/h2-3,6-11H,4-5,12-13H2,1H3,(H3,21,22,23)
InChIKeyDNHAUDKDLAEJAB-UHFFFAOYSA-N
XLogP2.80
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111074876
1-(4-methylphenyl)-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111060169
1-(4-methylphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111061935
1-(2,6-diethylphenyl)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]guanidine;hydroiodide
CID 111074902
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-propylguanidine
CID 111810690
methyl 7-[[amino-(4-methylanilino)methylidene]amino]heptanoate
CID 111040549
1-(4-methylphenyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111046515
2-[7-(dimethylamino)heptyl]-1-(4-methylphenyl)guanidine
CID 111084897
1-(4-methylphenyl)-2-(2-sulfamoylethyl)guanidine
CID 111046601
2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111810662

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(4-methylphenyl)guanidine?
The IUPAC name of 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(4-methylphenyl)guanidine (CID 111810676) is 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(4-methylphenyl)guanidine.
What is the SMILES notation for 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(4-methylphenyl)guanidine?
The canonical SMILES for 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(4-methylphenyl)guanidine is Cc1ccc(N/C(N)=N/CCCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(4-methylphenyl)guanidine?
The InChIKey is DNHAUDKDLAEJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-14-8-10-15(11-9-14)23-20(21)22-12-4-5-13-24-18(25)16-6-2-3-7-17(16)19(24)26/h2-3,6-11H,4-5,12-13H2,1H3,(H3,21,22,23).
What are the key properties of 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(4-methylphenyl)guanidine?
2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(4-methylphenyl)guanidine has a molecular weight of 350.42 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(4-methylphenyl)guanidine is sourced from PubChem (CID 111810676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).