2-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione

C23H25N3O3 — CID 11463465

IUPAC2-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione
SMILESCOc1ccccc1N1CCN(C/C=C/CN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C23H25N3O3/c1-29-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-22(27)18-8-2-3-9-19(18)23(26)28/h2-11H,12-17H2,1H3/b7-6+
InChIKeyUTHGTZIOOOGGBI-VOTSOKGWSA-N
MW391.47 g/mol
LogP2.67
Rot. Bonds6

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

2-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione (PubChem CID 11463465) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione
PubChem CID11463465
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name2-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione
SMILESCOc1ccccc1N1CCN(C/C=C/CN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C23H25N3O3/c1-29-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-22(27)18-8-2-3-9-19(18)23(26)28/h2-11H,12-17H2,1H3/b7-6+
InChIKeyUTHGTZIOOOGGBI-VOTSOKGWSA-N
XLogP2.67
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione with MolForge

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Related Compounds

Fluanisone
CID 15139
AR-C-239
CID 609483
2-Naphthalenecarboxamide, N-(4-(4-(2-methoxyphenyl)-1-piperazinyl)butyl)-
CID 3038495
GR-103691
CID 4302960
Etomidoline
CID 3309
Nan 190
CID 4431
2-(4-(4-(2-Methoxyphenyl)-1-piperazinyl)butyl)-1H-isoindole-1,3(2H)-dione hydrobromide (1:1)
CID 107966
2-(4-Methoxyphenyl)-1H-isoindole-1,3(2H)-dione
CID 250687
4-fluoro-N-(2-(4-(2-methoxyphenyl)piperazin-1-yl)ethyl)benzamide
CID 13318472
2-(4-Methoxy-phenyl)-2,3-dihydro-isoindol-1-one
CID 829359
3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(2-methoxyphenyl)propanamide
CID 721269
1-(4-(4-Phenyl-1-piperazinyl)butyl)indolin-2-one
CID 10667433

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione (CID 11463465) is 2-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione is COc1ccccc1N1CCN(C/C=C/CN2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione?
The InChIKey is UTHGTZIOOOGGBI-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-29-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-22(27)18-8-2-3-9-19(18)23(26)28/h2-11H,12-17H2,1H3/b7-6+.
What are the key properties of 2-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione?
2-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione has a molecular weight of 391.47 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]isoindole-1,3-dione is sourced from PubChem (CID 11463465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).