2-(4-methylphenyl)-5-[(2S)-2-methylpiperidine-1-carbonyl]isoindole-1,3-dione

C22H22N2O3 — CID 19132996

IUPAC2-(4-methylphenyl)-5-[(2S)-2-methylpiperidine-1-carbonyl]isoindole-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccc(C(=O)N4CCCC[C@@H]4C)cc3C2=O)cc1
InChIInChI=1S/C22H22N2O3/c1-14-6-9-17(10-7-14)24-21(26)18-11-8-16(13-19(18)22(24)27)20(25)23-12-4-3-5-15(23)2/h6-11,13,15H,3-5,12H2,1-2H3/t15-/m0/s1
InChIKeyCTMRJTXUWWZECO-HNNXBMFYSA-N
MW362.43 g/mol
LogP3.81
Rot. Bonds2

About 2-(4-methylphenyl)-5-[(2S)-2-methylpiperidine-1-carbonyl]isoindole-1,3-dione

2-(4-methylphenyl)-5-[(2S)-2-methylpiperidine-1-carbonyl]isoindole-1,3-dione (PubChem CID 19132996) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-[(2S)-2-methylpiperidine-1-carbonyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-[(2S)-2-methylpiperidine-1-carbonyl]isoindole-1,3-dione
PubChem CID19132996
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name2-(4-methylphenyl)-5-[(2S)-2-methylpiperidine-1-carbonyl]isoindole-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccc(C(=O)N4CCCC[C@@H]4C)cc3C2=O)cc1
InChIInChI=1S/C22H22N2O3/c1-14-6-9-17(10-7-14)24-21(26)18-11-8-16(13-19(18)22(24)27)20(25)23-12-4-3-5-15(23)2/h6-11,13,15H,3-5,12H2,1-2H3/t15-/m0/s1
InChIKeyCTMRJTXUWWZECO-HNNXBMFYSA-N
XLogP3.81
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.81
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-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 759366
5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(2,5-dimethylphenyl)isoindole-1,3-dione
CID 9489445
(2-methylpiperidin-1-yl)-(2-pyrrolidin-1-yl-4-pyridinyl)methanone
CID 84574688
(4-methylphenyl)-[2-(2-methylpiperidine-1-carbonyl)phenyl]methanone
CID 112811380
(4-aminophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 713107
2-(2,5-dimethylphenyl)-5-[2-(1-methylpyrrol-2-yl)azepane-1-carbonyl]isoindole-1,3-dione
CID 112797566
2-(4-methylphenyl)-6-(2-methylpiperidine-1-carbonyl)-4,5-dihydropyridazin-3-one
CID 5152065
5-methyl-2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 51192239
1-(4-bromophenyl)-3-chloro-4-[3-(2-methylpiperidine-1-carbonyl)anilino]pyrrole-2,5-dione
CID 4052446
2-(4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide
CID 9473131
[1-(4-methylbenzoyl)piperidin-4-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 94861219
(3-bromo-4-chlorophenyl)-(2-methylpiperidin-1-yl)methanone
CID 103841523

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-[(2S)-2-methylpiperidine-1-carbonyl]isoindole-1,3-dione?
The IUPAC name of 2-(4-methylphenyl)-5-[(2S)-2-methylpiperidine-1-carbonyl]isoindole-1,3-dione (CID 19132996) is 2-(4-methylphenyl)-5-[(2S)-2-methylpiperidine-1-carbonyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(4-methylphenyl)-5-[(2S)-2-methylpiperidine-1-carbonyl]isoindole-1,3-dione?
The canonical SMILES for 2-(4-methylphenyl)-5-[(2S)-2-methylpiperidine-1-carbonyl]isoindole-1,3-dione is Cc1ccc(N2C(=O)c3ccc(C(=O)N4CCCC[C@@H]4C)cc3C2=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-[(2S)-2-methylpiperidine-1-carbonyl]isoindole-1,3-dione?
The InChIKey is CTMRJTXUWWZECO-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-14-6-9-17(10-7-14)24-21(26)18-11-8-16(13-19(18)22(24)27)20(25)23-12-4-3-5-15(23)2/h6-11,13,15H,3-5,12H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-(4-methylphenyl)-5-[(2S)-2-methylpiperidine-1-carbonyl]isoindole-1,3-dione?
2-(4-methylphenyl)-5-[(2S)-2-methylpiperidine-1-carbonyl]isoindole-1,3-dione has a molecular weight of 362.43 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-[(2S)-2-methylpiperidine-1-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 19132996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).