2-[4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione

C25H27N3O4 — CID 108536794

IUPAC2-[4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESCc1ccc(C(=O)N2CCN(C(=O)CCCN3C(=O)c4ccccc4C3=O)CC2)cc1C
InChIInChI=1S/C25H27N3O4/c1-17-9-10-19(16-18(17)2)23(30)27-14-12-26(13-15-27)22(29)8-5-11-28-24(31)20-6-3-4-7-21(20)25(28)32/h3-4,6-7,9-10,16H,5,8,11-15H2,1-2H3
InChIKeyLDARPJUKUZWXJF-UHFFFAOYSA-N
MW433.51 g/mol
LogP2.66
Rot. Bonds5

About 2-[4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione

2-[4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione (PubChem CID 108536794) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-[4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
PubChem CID108536794
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name2-[4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESCc1ccc(C(=O)N2CCN(C(=O)CCCN3C(=O)c4ccccc4C3=O)CC2)cc1C
InChIInChI=1S/C25H27N3O4/c1-17-9-10-19(16-18(17)2)23(30)27-14-12-26(13-15-27)22(29)8-5-11-28-24(31)20-6-3-4-7-21(20)25(28)32/h3-4,6-7,9-10,16H,5,8,11-15H2,1-2H3
InChIKeyLDARPJUKUZWXJF-UHFFFAOYSA-N
XLogP2.66
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.66
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-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108543881
5-bromo-2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 39571359
2-[4-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108533634
2-[4-[4-(2-chlorobenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108534445
2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386
2-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 8641971
2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108536789
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 48866980
2-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 46593384
2-[4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 108569620
2-[4-oxo-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione
CID 108543457
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108535246

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione (CID 108536794) is 2-[4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione is Cc1ccc(C(=O)N2CCN(C(=O)CCCN3C(=O)c4ccccc4C3=O)CC2)cc1C.
What is the InChIKey of 2-[4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The InChIKey is LDARPJUKUZWXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-17-9-10-19(16-18(17)2)23(30)27-14-12-26(13-15-27)22(29)8-5-11-28-24(31)20-6-3-4-7-21(20)25(28)32/h3-4,6-7,9-10,16H,5,8,11-15H2,1-2H3.
What are the key properties of 2-[4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
2-[4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione has a molecular weight of 433.51 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione is sourced from PubChem (CID 108536794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).