5-methyl-2-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione

C23H25N3O3 — CID 39713096

IUPAC5-methyl-2-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESCc1ccc2c(c1)C(=O)N(CC(=O)N1CCN(Cc3ccccc3C)CC1)C2=O
InChIInChI=1S/C23H25N3O3/c1-16-7-8-19-20(13-16)23(29)26(22(19)28)15-21(27)25-11-9-24(10-12-25)14-18-6-4-3-5-17(18)2/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyZLIYGWWSTOVHEP-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.24
Rot. Bonds4

About 5-methyl-2-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione

5-methyl-2-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione (PubChem CID 39713096) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 5-methyl-2-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-methyl-2-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
PubChem CID39713096
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name5-methyl-2-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESCc1ccc2c(c1)C(=O)N(CC(=O)N1CCN(Cc3ccccc3C)CC1)C2=O
InChIInChI=1S/C23H25N3O3/c1-16-7-8-19-20(13-16)23(29)26(22(19)28)15-21(27)25-11-9-24(10-12-25)14-18-6-4-3-5-17(18)2/h3-8,13H,9-12,14-15H2,1-2H3
InChIKeyZLIYGWWSTOVHEP-UHFFFAOYSA-N
XLogP2.24
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 8641971
2-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-5-methylisoindole-1,3-dione
CID 119374064
(2,5-dimethylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 8642232
1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]ethanone
CID 55494144
2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 27999922
2-[2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110365431
2-(2-methylphenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 60613987
2-[3-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-4H-isoquinoline-1,3-dione
CID 9162653
3-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 70770021
(E)-3-(4-methylphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 8642391
2-(methylamino)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 120703329
1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-4-[(2-methylphenyl)methyl]piperazine-2,3-dione
CID 53063905

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 5-methyl-2-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione (CID 39713096) is 5-methyl-2-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 5-methyl-2-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 5-methyl-2-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione is Cc1ccc2c(c1)C(=O)N(CC(=O)N1CCN(Cc3ccccc3C)CC1)C2=O.
What is the InChIKey of 5-methyl-2-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is ZLIYGWWSTOVHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-16-7-8-19-20(13-16)23(29)26(22(19)28)15-21(27)25-11-9-24(10-12-25)14-18-6-4-3-5-17(18)2/h3-8,13H,9-12,14-15H2,1-2H3.
What are the key properties of 5-methyl-2-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
5-methyl-2-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 391.47 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 39713096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).