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

C21H24N4O2 — CID 111810636

IUPAC2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(3-ethylphenyl)guanidine
SMILESCCc1cccc(N/C(N)=N/CCCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H24N4O2/c1-2-15-8-7-9-16(14-15)24-21(22)23-12-5-6-13-25-19(26)17-10-3-4-11-18(17)20(25)27/h3-4,7-11,14H,2,5-6,12-13H2,1H3,(H3,22,23,24)
InChIKeyJVJRFBLKLMVFKQ-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.05
Rot. Bonds7

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

2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(3-ethylphenyl)guanidine (PubChem CID 111810636) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(3-ethylphenyl)guanidine.

Molecular Properties

Compound Name2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(3-ethylphenyl)guanidine
PubChem CID111810636
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(3-ethylphenyl)guanidine
SMILESCCc1cccc(N/C(N)=N/CCCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C21H24N4O2/c1-2-15-8-7-9-16(14-15)24-21(22)23-12-5-6-13-25-19(26)17-10-3-4-11-18(17)20(25)27/h3-4,7-11,14H,2,5-6,12-13H2,1H3,(H3,22,23,24)
InChIKeyJVJRFBLKLMVFKQ-UHFFFAOYSA-N
XLogP3.05
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.05
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-(4-methylphenyl)guanidine
CID 111810676
2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111074876
methyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate
CID 111086133
2-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-1-(3-ethylphenyl)guanidine
CID 111804185
1-(3-ethylphenyl)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine;hydroiodide
CID 111818991
benzyl 5-[[amino-(3-ethylanilino)methylidene]amino]pentanoate;hydroiodide
CID 110028921
1-(2,6-diethylphenyl)-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]guanidine;hydroiodide
CID 111074902
1-(3-ethylphenyl)-2-(3-methoxypropyl)guanidine
CID 111023612
1-(3-ethylphenyl)-2-(4-propan-2-yloxybutyl)guanidine
CID 110029222
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-propylguanidine
CID 111810690
N-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111094994

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(3-ethylphenyl)guanidine?
The IUPAC name of 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(3-ethylphenyl)guanidine (CID 111810636) is 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(3-ethylphenyl)guanidine.
What is the SMILES notation for 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(3-ethylphenyl)guanidine?
The canonical SMILES for 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(3-ethylphenyl)guanidine is CCc1cccc(N/C(N)=N/CCCCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(3-ethylphenyl)guanidine?
The InChIKey is JVJRFBLKLMVFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-2-15-8-7-9-16(14-15)24-21(22)23-12-5-6-13-25-19(26)17-10-3-4-11-18(17)20(25)27/h3-4,7-11,14H,2,5-6,12-13H2,1H3,(H3,22,23,24).
What are the key properties of 2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(3-ethylphenyl)guanidine?
2-[4-(1,3-dioxoisoindol-2-yl)butyl]-1-(3-ethylphenyl)guanidine has a molecular weight of 364.45 g/mol, XLogP of 3.05, 7 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-(3-ethylphenyl)guanidine is sourced from PubChem (CID 111810636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).