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

C21H24N4O2 — CID 111810630

IUPAC1-(3,4-dimethylphenyl)-2-[4-(1,3-dioxoisoindol-2-yl)butyl]guanidine
SMILESCc1ccc(N/C(N)=N/CCCCN2C(=O)c3ccccc3C2=O)cc1C
InChIInChI=1S/C21H24N4O2/c1-14-9-10-16(13-15(14)2)24-21(22)23-11-5-6-12-25-19(26)17-7-3-4-8-18(17)20(25)27/h3-4,7-10,13H,5-6,11-12H2,1-2H3,(H3,22,23,24)
InChIKeyGXNOVIHVKQCAAT-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.11
Rot. Bonds6

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

1-(3,4-dimethylphenyl)-2-[4-(1,3-dioxoisoindol-2-yl)butyl]guanidine (PubChem CID 111810630) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[4-(1,3-dioxoisoindol-2-yl)butyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[4-(1,3-dioxoisoindol-2-yl)butyl]guanidine
PubChem CID111810630
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name1-(3,4-dimethylphenyl)-2-[4-(1,3-dioxoisoindol-2-yl)butyl]guanidine
SMILESCc1ccc(N/C(N)=N/CCCCN2C(=O)c3ccccc3C2=O)cc1C
InChIInChI=1S/C21H24N4O2/c1-14-9-10-16(13-15(14)2)24-21(22)23-11-5-6-12-25-19(26)17-7-3-4-8-18(17)20(25)27/h3-4,7-10,13H,5-6,11-12H2,1-2H3,(H3,22,23,24)
InChIKeyGXNOVIHVKQCAAT-UHFFFAOYSA-N
XLogP3.11
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.11
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

2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(4-methylphenyl)guanidine
CID 111810676
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-(3,4-dimethylphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 111818985
1-(3,4-dimethylphenyl)-2-[2-(2-oxo-3H-indol-1-yl)ethyl]guanidine
CID 119120151
methyl 7-[[amino-(3,4-dimethylanilino)methylidene]amino]heptanoate;hydroiodide
CID 111040536
1-(4-bromo-3-methylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889613
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]guanidine;hydroiodide
CID 119119811
1-(2,6-diethylphenyl)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]guanidine;hydroiodide
CID 111074902
1-(3,4-dimethylphenyl)-2-(3-phenoxypropyl)guanidine
CID 111036910
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-propylguanidine
CID 111810690
ethyl 4-[[amino-(3,4-dimethylanilino)methylidene]amino]butanoate;hydroiodide
CID 111025604

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[4-(1,3-dioxoisoindol-2-yl)butyl]guanidine?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[4-(1,3-dioxoisoindol-2-yl)butyl]guanidine (CID 111810630) is 1-(3,4-dimethylphenyl)-2-[4-(1,3-dioxoisoindol-2-yl)butyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[4-(1,3-dioxoisoindol-2-yl)butyl]guanidine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[4-(1,3-dioxoisoindol-2-yl)butyl]guanidine is Cc1ccc(N/C(N)=N/CCCCN2C(=O)c3ccccc3C2=O)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[4-(1,3-dioxoisoindol-2-yl)butyl]guanidine?
The InChIKey is GXNOVIHVKQCAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-14-9-10-16(13-15(14)2)24-21(22)23-11-5-6-12-25-19(26)17-7-3-4-8-18(17)20(25)27/h3-4,7-10,13H,5-6,11-12H2,1-2H3,(H3,22,23,24).
What are the key properties of 1-(3,4-dimethylphenyl)-2-[4-(1,3-dioxoisoindol-2-yl)butyl]guanidine?
1-(3,4-dimethylphenyl)-2-[4-(1,3-dioxoisoindol-2-yl)butyl]guanidine has a molecular weight of 364.45 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[4-(1,3-dioxoisoindol-2-yl)butyl]guanidine is sourced from PubChem (CID 111810630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).