2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione

C21H23N3O3 — CID 4795172

IUPAC2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione
SMILESCOc1ccc(N2CCN(CCN3C(=O)c4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C21H23N3O3/c1-27-17-8-6-16(7-9-17)23-13-10-22(11-14-23)12-15-24-20(25)18-4-2-3-5-19(18)21(24)26/h2-9H,10-15H2,1H3
InChIKeyJNQACUZWBSCLDV-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.11
Rot. Bonds5

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

2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 4795172) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione
PubChem CID4795172
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione
SMILESCOc1ccc(N2CCN(CCN3C(=O)c4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C21H23N3O3/c1-27-17-8-6-16(7-9-17)23-13-10-22(11-14-23)12-15-24-20(25)18-4-2-3-5-19(18)21(24)26/h2-9H,10-15H2,1H3
InChIKeyJNQACUZWBSCLDV-UHFFFAOYSA-N
XLogP2.11
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione (CID 4795172) is 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione is COc1ccc(N2CCN(CCN3C(=O)c4ccccc4C3=O)CC2)cc1.
What is the InChIKey of 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione?
The InChIKey is JNQACUZWBSCLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-27-17-8-6-16(7-9-17)23-13-10-22(11-14-23)12-15-24-20(25)18-4-2-3-5-19(18)21(24)26/h2-9H,10-15H2,1H3.
What are the key properties of 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione?
2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione has a molecular weight of 365.43 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 4795172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).