2-[4-(4-acetylpiperazin-1-yl)phenyl]isoindole-1,3-dione

C20H19N3O3 — CID 168518953

IUPAC2-[4-(4-acetylpiperazin-1-yl)phenyl]isoindole-1,3-dione
SMILESCC(=O)N1CCN(c2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1
InChIInChI=1S/C20H19N3O3/c1-14(24)21-10-12-22(13-11-21)15-6-8-16(9-7-15)23-19(25)17-4-2-3-5-18(17)20(23)26/h2-9H,10-13H2,1H3
InChIKeyTYBKOJTUEJOBSS-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.16
Rot. Bonds2

About 2-[4-(4-acetylpiperazin-1-yl)phenyl]isoindole-1,3-dione

2-[4-(4-acetylpiperazin-1-yl)phenyl]isoindole-1,3-dione (PubChem CID 168518953) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-[4-(4-acetylpiperazin-1-yl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-acetylpiperazin-1-yl)phenyl]isoindole-1,3-dione
PubChem CID168518953
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name2-[4-(4-acetylpiperazin-1-yl)phenyl]isoindole-1,3-dione
SMILESCC(=O)N1CCN(c2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1
InChIInChI=1S/C20H19N3O3/c1-14(24)21-10-12-22(13-11-21)15-6-8-16(9-7-15)23-19(25)17-4-2-3-5-18(17)20(23)26/h2-9H,10-13H2,1H3
InChIKeyTYBKOJTUEJOBSS-UHFFFAOYSA-N
XLogP2.16
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[4-(4-acetylpiperazin-1-yl)phenyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]piperazine-1-carboxylate
CID 168516136
2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]isoindole-1,3-dione
CID 168517457
2-[4-(4-methylpiperidin-1-yl)phenyl]isoindole-1,3-dione
CID 168518107
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
2-[2-(4-phenylpiperazine-1-carbonyl)phenyl]isoindole-1,3-dione
CID 168517823
2-[4-(4-benzylpiperazin-1-yl)phenyl]isoindole-1,3-dione
CID 168519018
1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone
CID 20590526
2-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168519165
1-[4-[4-[(6-bicyclo[3.1.0]hexa-1(6),2,4-trienylamino)methyl]phenyl]piperazin-1-yl]ethanone
CID 174657242
N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide
CID 2889550
[4-(4-acetylpiperazin-1-yl)phenyl] thiohypochlorite
CID 143497472
2-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]phenyl]isoindole-1,3-dione
CID 110343473

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)phenyl]isoindole-1,3-dione (CID 168518953) is 2-[4-(4-acetylpiperazin-1-yl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-acetylpiperazin-1-yl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-acetylpiperazin-1-yl)phenyl]isoindole-1,3-dione is CC(=O)N1CCN(c2ccc(N3C(=O)c4ccccc4C3=O)cc2)CC1.
What is the InChIKey of 2-[4-(4-acetylpiperazin-1-yl)phenyl]isoindole-1,3-dione?
The InChIKey is TYBKOJTUEJOBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-14(24)21-10-12-22(13-11-21)15-6-8-16(9-7-15)23-19(25)17-4-2-3-5-18(17)20(23)26/h2-9H,10-13H2,1H3.
What are the key properties of 2-[4-(4-acetylpiperazin-1-yl)phenyl]isoindole-1,3-dione?
2-[4-(4-acetylpiperazin-1-yl)phenyl]isoindole-1,3-dione has a molecular weight of 349.39 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylpiperazin-1-yl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168518953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).