2-[1-(2-methylbenzoyl)piperidin-4-yl]isoindole-1,3-dione

C21H20N2O3 — CID 113082504

IUPAC2-[1-(2-methylbenzoyl)piperidin-4-yl]isoindole-1,3-dione
SMILESCc1ccccc1C(=O)N1CCC(N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C21H20N2O3/c1-14-6-2-3-7-16(14)19(24)22-12-10-15(11-13-22)23-20(25)17-8-4-5-9-18(17)21(23)26/h2-9,15H,10-13H2,1H3
InChIKeyGFAIFHLHCPULMH-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.90
Rot. Bonds2

About 2-[1-(2-methylbenzoyl)piperidin-4-yl]isoindole-1,3-dione

2-[1-(2-methylbenzoyl)piperidin-4-yl]isoindole-1,3-dione (PubChem CID 113082504) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[1-(2-methylbenzoyl)piperidin-4-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(2-methylbenzoyl)piperidin-4-yl]isoindole-1,3-dione
PubChem CID113082504
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name2-[1-(2-methylbenzoyl)piperidin-4-yl]isoindole-1,3-dione
SMILESCc1ccccc1C(=O)N1CCC(N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C21H20N2O3/c1-14-6-2-3-7-16(14)19(24)22-12-10-15(11-13-22)23-20(25)17-8-4-5-9-18(17)21(23)26/h2-9,15H,10-13H2,1H3
InChIKeyGFAIFHLHCPULMH-UHFFFAOYSA-N
XLogP2.90
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2-methylphenyl)-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]methanone
CID 70253538
(4-aminopiperidin-1-yl)-(2-methylphenyl)methanone;hydrochloride
CID 119372796
(2-methylphenyl)-(3-morpholin-4-ylpyrrolidin-1-yl)methanone
CID 110472085
2-[1-(2-ethylbutanoyl)piperidin-4-yl]isoindole-1,3-dione
CID 113082500
azepan-1-yl-(2-methylphenyl)methanone
CID 4616576
3-[(3S)-1-(2-methylbenzoyl)pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 100726885
[4-(1-hydroxypropyl)piperidin-1-yl]-(2-methylphenyl)methanone
CID 112537576
[1-(2-methylbenzoyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 70845735
2-(1-propanoylpyrrolidin-3-yl)isoindole-1,3-dione
CID 113082746
[4-(1-hydroxycyclopropyl)piperidin-1-yl]-(2-methylphenyl)methanone
CID 138382236
(2-methylphenyl)-[4-[(3R)-3-methylpiperazin-1-yl]piperidin-1-yl]methanone
CID 12967155
1-[1-(2-methylbenzoyl)piperidin-4-yl]pyrrolidine-2-carboxamide
CID 51101219

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylbenzoyl)piperidin-4-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(2-methylbenzoyl)piperidin-4-yl]isoindole-1,3-dione (CID 113082504) is 2-[1-(2-methylbenzoyl)piperidin-4-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(2-methylbenzoyl)piperidin-4-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(2-methylbenzoyl)piperidin-4-yl]isoindole-1,3-dione is Cc1ccccc1C(=O)N1CCC(N2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-[1-(2-methylbenzoyl)piperidin-4-yl]isoindole-1,3-dione?
The InChIKey is GFAIFHLHCPULMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-14-6-2-3-7-16(14)19(24)22-12-10-15(11-13-22)23-20(25)17-8-4-5-9-18(17)21(23)26/h2-9,15H,10-13H2,1H3.
What are the key properties of 2-[1-(2-methylbenzoyl)piperidin-4-yl]isoindole-1,3-dione?
2-[1-(2-methylbenzoyl)piperidin-4-yl]isoindole-1,3-dione has a molecular weight of 348.40 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylbenzoyl)piperidin-4-yl]isoindole-1,3-dione is sourced from PubChem (CID 113082504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).