2-[[4-[2-[4-(4-acetylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione

C29H29N3O3 — CID 85469809

IUPAC2-[[4-[2-[4-(4-acetylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
SMILESCC(=O)c1ccc(N2CCN(CCc3ccc(CN4C(=O)c5ccccc5C4=O)cc3)CC2)cc1
InChIInChI=1S/C29H29N3O3/c1-21(33)24-10-12-25(13-11-24)31-18-16-30(17-19-31)15-14-22-6-8-23(9-7-22)20-32-28(34)26-4-2-3-5-27(26)29(32)35/h2-13H,14-20H2,1H3
InChIKeyWBVYOIWLNDJXJH-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.05
Rot. Bonds7

About 2-[[4-[2-[4-(4-acetylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione

2-[[4-[2-[4-(4-acetylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 85469809) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[[4-[2-[4-(4-acetylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-[2-[4-(4-acetylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
PubChem CID85469809
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name2-[[4-[2-[4-(4-acetylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
SMILESCC(=O)c1ccc(N2CCN(CCc3ccc(CN4C(=O)c5ccccc5C4=O)cc3)CC2)cc1
InChIInChI=1S/C29H29N3O3/c1-21(33)24-10-12-25(13-11-24)31-18-16-30(17-19-31)15-14-22-6-8-23(9-7-22)20-32-28(34)26-4-2-3-5-27(26)29(32)35/h2-13H,14-20H2,1H3
InChIKeyWBVYOIWLNDJXJH-UHFFFAOYSA-N
XLogP4.05
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-(4-acetylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-[2-[4-(4-acetylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione (CID 85469809) is 2-[[4-[2-[4-(4-acetylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-[2-[4-(4-acetylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-[2-[4-(4-acetylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione is CC(=O)c1ccc(N2CCN(CCc3ccc(CN4C(=O)c5ccccc5C4=O)cc3)CC2)cc1.
What is the InChIKey of 2-[[4-[2-[4-(4-acetylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione?
The InChIKey is WBVYOIWLNDJXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c1-21(33)24-10-12-25(13-11-24)31-18-16-30(17-19-31)15-14-22-6-8-23(9-7-22)20-32-28(34)26-4-2-3-5-27(26)29(32)35/h2-13H,14-20H2,1H3.
What are the key properties of 2-[[4-[2-[4-(4-acetylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione?
2-[[4-[2-[4-(4-acetylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 467.57 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-(4-acetylphenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 85469809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).