2-[4-[4-(2,5-dimethoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione

C24H29N3O4 — CID 15050916

IUPAC2-[4-[4-(2,5-dimethoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
SMILESCOc1ccc(OC)c(N2CCN(CCCCN3C(=O)c4ccccc4C3=O)CC2)c1
InChIInChI=1S/C24H29N3O4/c1-30-18-9-10-22(31-2)21(17-18)26-15-13-25(14-16-26)11-5-6-12-27-23(28)19-7-3-4-8-20(19)24(27)29/h3-4,7-10,17H,5-6,11-16H2,1-2H3
InChIKeySTYWSTAPTNDZGN-UHFFFAOYSA-N
MW423.51 g/mol
LogP2.90
Rot. Bonds8

About 2-[4-[4-(2,5-dimethoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione

2-[4-[4-(2,5-dimethoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione (PubChem CID 15050916) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 2-[4-[4-(2,5-dimethoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(2,5-dimethoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
PubChem CID15050916
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name2-[4-[4-(2,5-dimethoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione
SMILESCOc1ccc(OC)c(N2CCN(CCCCN3C(=O)c4ccccc4C3=O)CC2)c1
InChIInChI=1S/C24H29N3O4/c1-30-18-9-10-22(31-2)21(17-18)26-15-13-25(14-16-26)11-5-6-12-27-23(28)19-7-3-4-8-20(19)24(27)29/h3-4,7-10,17H,5-6,11-16H2,1-2H3
InChIKeySTYWSTAPTNDZGN-UHFFFAOYSA-N
XLogP2.90
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Nan 190
CID 4431
2-(4-(4-(2-Methoxyphenyl)-1-piperazinyl)butyl)-1H-isoindole-1,3(2H)-dione hydrobromide (1:1)
CID 107966
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
2-[4-[4-(2,3-Dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]isoindole-1,3-dione
CID 10047814
4-Fluoro-2-(4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)isoindoline-1,3-dione
CID 11984570
5-Bromo-2-[4-(dimethylamino)-3-methoxyphenyl]isoindole-1,3-dione
CID 25008438
2-[4-(dimethylamino)-3-methoxyphenyl]-3H-isoindol-1-one
CID 25267010
2-[4-(dimethylamino)-3-methoxyphenyl]-6-methyl-3H-isoindol-1-one
CID 25267014
2-[3-(dimethylamino)-4-methoxyphenyl]-3H-isoindol-1-one
CID 25267017
2-[4-(Dimethylamino)-3-methoxyphenyl]isoindole-1,3-dione
CID 25271206
2-[4-(Dimethylamino)-3-methoxyphenyl]-5-fluoroisoindole-1,3-dione
CID 25271207

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2,5-dimethoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-(2,5-dimethoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione (CID 15050916) is 2-[4-[4-(2,5-dimethoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-(2,5-dimethoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-(2,5-dimethoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione is COc1ccc(OC)c(N2CCN(CCCCN3C(=O)c4ccccc4C3=O)CC2)c1.
What is the InChIKey of 2-[4-[4-(2,5-dimethoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione?
The InChIKey is STYWSTAPTNDZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-30-18-9-10-22(31-2)21(17-18)26-15-13-25(14-16-26)11-5-6-12-27-23(28)19-7-3-4-8-20(19)24(27)29/h3-4,7-10,17H,5-6,11-16H2,1-2H3.
What are the key properties of 2-[4-[4-(2,5-dimethoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione?
2-[4-[4-(2,5-dimethoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 423.51 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2,5-dimethoxyphenyl)piperazin-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 15050916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).