2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]isoindole-1,3-dione

C17H21N3O3 — CID 757364

IUPAC2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]isoindole-1,3-dione
SMILESCCN1CCN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C17H21N3O3/c1-2-18-9-11-19(12-10-18)15(21)7-8-20-16(22)13-5-3-4-6-14(13)17(20)23/h3-6H,2,7-12H2,1H3
InChIKeyQLCKRDILCTWKFC-UHFFFAOYSA-N
MW315.37 g/mol
LogP0.84
Rot. Bonds4

About 2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]isoindole-1,3-dione

2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]isoindole-1,3-dione (PubChem CID 757364) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]isoindole-1,3-dione
PubChem CID757364
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]isoindole-1,3-dione
SMILESCCN1CCN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C17H21N3O3/c1-2-18-9-11-19(12-10-18)15(21)7-8-20-16(22)13-5-3-4-6-14(13)17(20)23/h3-6H,2,7-12H2,1H3
InChIKeyQLCKRDILCTWKFC-UHFFFAOYSA-N
XLogP0.84
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Thalidomide
CID 5426
N-Methylphthalimide
CID 11074
(S)-Thalidomide
CID 92142
3-(1,3-Dihydro-1-oxo-2H-isoindol-2-yl)-2,6-piperidinedione
CID 91585
2-((1-(2-(4-Fluorophenyl)-2-oxoethyl)-4-piperidinyl)methyl)-2,3-dihydro-1H-isoindol-1-one
CID 9799284
1-(4-Benzoyl-1-piperazinyl)-1-propanone
CID 4223812
Isopropylphthalimide
CID 67535
N-(hydroxymethyl)phthalimide
CID 8354
N-Butylphthalimide
CID 73812
Chloromethylphthalimide
CID 87154
N-Ethylphthalimide
CID 21120
Itareparib
CID 73774960

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]isoindole-1,3-dione (CID 757364) is 2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]isoindole-1,3-dione is CCN1CCN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]isoindole-1,3-dione?
The InChIKey is QLCKRDILCTWKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-2-18-9-11-19(12-10-18)15(21)7-8-20-16(22)13-5-3-4-6-14(13)17(20)23/h3-6H,2,7-12H2,1H3.
What are the key properties of 2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]isoindole-1,3-dione?
2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]isoindole-1,3-dione has a molecular weight of 315.37 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]isoindole-1,3-dione is sourced from PubChem (CID 757364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).