2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione

C24H27N3O4 — CID 4810972

IUPAC2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESCCOc1ccccc1N1CCN(C(=O)CCCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C24H27N3O4/c1-2-31-21-11-6-5-10-20(21)25-14-16-26(17-15-25)22(28)12-7-13-27-23(29)18-8-3-4-9-19(18)24(27)30/h3-6,8-11H,2,7,12-17H2,1H3
InChIKeyCGWVGKFNMUEITB-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.81
Rot. Bonds7

About 2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione

2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione (PubChem CID 4810972) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
PubChem CID4810972
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESCCOc1ccccc1N1CCN(C(=O)CCCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C24H27N3O4/c1-2-31-21-11-6-5-10-20(21)25-14-16-26(17-15-25)22(28)12-7-13-27-23(29)18-8-3-4-9-19(18)24(27)30/h3-6,8-11H,2,7,12-17H2,1H3
InChIKeyCGWVGKFNMUEITB-UHFFFAOYSA-N
XLogP2.81
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 9415450
2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 3367410
2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 33055181
2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 9079094
4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 4605707
(3aS,7aR)-2-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7923175
2-[4-[4-(3-methoxypropanoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108536789
tert-butyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate
CID 29326060
2-[4-[4-(2-methoxybenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108533634
tert-butyl N-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]carbamate
CID 9068973
2-[4-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 122343491
2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione (CID 4810972) is 2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione is CCOc1ccccc1N1CCN(C(=O)CCCN2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The InChIKey is CGWVGKFNMUEITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-2-31-21-11-6-5-10-20(21)25-14-16-26(17-15-25)22(28)12-7-13-27-23(29)18-8-3-4-9-19(18)24(27)30/h3-6,8-11H,2,7,12-17H2,1H3.
What are the key properties of 2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione has a molecular weight of 421.50 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione is sourced from PubChem (CID 4810972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).