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

C22H21N3O4 — CID 110365431

IUPAC2-[2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESCc1ccc(C(=O)N2CCN(C(=O)CN3C(=O)c4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C22H21N3O4/c1-15-6-8-16(9-7-15)20(27)24-12-10-23(11-13-24)19(26)14-25-21(28)17-4-2-3-5-18(17)22(25)29/h2-9H,10-14H2,1H3
InChIKeyLLPMGBOHQNKLCF-UHFFFAOYSA-N
MW391.43 g/mol
LogP1.58
Rot. Bonds3

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

2-[2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione (PubChem CID 110365431) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-[2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
PubChem CID110365431
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name2-[2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESCc1ccc(C(=O)N2CCN(C(=O)CN3C(=O)c4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C22H21N3O4/c1-15-6-8-16(9-7-15)20(27)24-12-10-23(11-13-24)19(26)14-25-21(28)17-4-2-3-5-18(17)22(25)29/h2-9H,10-14H2,1H3
InChIKeyLLPMGBOHQNKLCF-UHFFFAOYSA-N
XLogP1.58
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 51.58
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-[2-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 108535195
2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-3-methylideneisoindol-1-one
CID 18135913
2-[2-[4-(3-hydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 108535196
2-[2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]-3-methylideneisoindol-1-one
CID 55878650
2-[2-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 108546028
2-[2-(4-methylphenyl)-2-oxoethyl]isoindole-1,3-dione
CID 11987559
2-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 46593384
4-[2-(1,3-dioxoisoindol-2-yl)acetyl]-N,N-diethylpiperazine-1-carboxamide
CID 108568408
3-amino-1-[4-(4-methylbenzoyl)piperazin-1-yl]propan-1-one
CID 2756480
2-(1,3-dioxoisoindol-2-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
CID 108763681
2-[2-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 108546025
2-[2-[16-[2-(1,3-dioxoisoindol-2-yl)acetyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-2-oxoethyl]isoindole-1,3-dione
CID 2829028

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione (CID 110365431) is 2-[2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione is Cc1ccc(C(=O)N2CCN(C(=O)CN3C(=O)c4ccccc4C3=O)CC2)cc1.
What is the InChIKey of 2-[2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is LLPMGBOHQNKLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-15-6-8-16(9-7-15)20(27)24-12-10-23(11-13-24)19(26)14-25-21(28)17-4-2-3-5-18(17)22(25)29/h2-9H,10-14H2,1H3.
What are the key properties of 2-[2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
2-[2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 391.43 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 110365431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).