2-[4-(4-methylpiperidin-1-yl)phenyl]isoindole-1,3-dione

C20H20N2O2 — CID 168518107

IUPAC2-[4-(4-methylpiperidin-1-yl)phenyl]isoindole-1,3-dione
SMILESCC1CCN(c2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1
InChIInChI=1S/C20H20N2O2/c1-14-10-12-21(13-11-14)15-6-8-16(9-7-15)22-19(23)17-4-2-3-5-18(17)20(22)24/h2-9,14H,10-13H2,1H3
InChIKeyKJDWNCKTOWFDIR-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.72
Rot. Bonds2

About 2-[4-(4-methylpiperidin-1-yl)phenyl]isoindole-1,3-dione

2-[4-(4-methylpiperidin-1-yl)phenyl]isoindole-1,3-dione (PubChem CID 168518107) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-[4-(4-methylpiperidin-1-yl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-methylpiperidin-1-yl)phenyl]isoindole-1,3-dione
PubChem CID168518107
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name2-[4-(4-methylpiperidin-1-yl)phenyl]isoindole-1,3-dione
SMILESCC1CCN(c2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1
InChIInChI=1S/C20H20N2O2/c1-14-10-12-21(13-11-14)15-6-8-16(9-7-15)22-19(23)17-4-2-3-5-18(17)20(22)24/h2-9,14H,10-13H2,1H3
InChIKeyKJDWNCKTOWFDIR-UHFFFAOYSA-N
XLogP3.72
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
2-[4-(4-acetylpiperazin-1-yl)phenyl]isoindole-1,3-dione
CID 168518953
ethane;4-methyl-1-phenylpiperidine
CID 143180672
4-methyl-1-(4-pyrrol-1-ylphenyl)piperidine
CID 91674771
3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110571738
3-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110543075
2-[3-(4-methylpiperidine-1-carbonyl)phenyl]isoindole-1,3-dione
CID 4266311
2-[4-(4-benzylpiperazin-1-yl)phenyl]isoindole-1,3-dione
CID 168519018
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
CID 168516136
2-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]isoindole-1,3-dione
CID 71654095
4-[3-[4-(4-methylpiperidin-1-yl)anilino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzonitrile
CID 110596038
3-(2-methoxyphenyl)-4-(4-methylpiperidin-1-yl)-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110567304

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpiperidin-1-yl)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(4-methylpiperidin-1-yl)phenyl]isoindole-1,3-dione (CID 168518107) is 2-[4-(4-methylpiperidin-1-yl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-methylpiperidin-1-yl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-methylpiperidin-1-yl)phenyl]isoindole-1,3-dione is CC1CCN(c2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1.
What is the InChIKey of 2-[4-(4-methylpiperidin-1-yl)phenyl]isoindole-1,3-dione?
The InChIKey is KJDWNCKTOWFDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-14-10-12-21(13-11-14)15-6-8-16(9-7-15)22-19(23)17-4-2-3-5-18(17)20(22)24/h2-9,14H,10-13H2,1H3.
What are the key properties of 2-[4-(4-methylpiperidin-1-yl)phenyl]isoindole-1,3-dione?
2-[4-(4-methylpiperidin-1-yl)phenyl]isoindole-1,3-dione has a molecular weight of 320.39 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpiperidin-1-yl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168518107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).