2-[3-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione

C23H22ClN3O4 — CID 108568446

IUPAC2-[3-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H22ClN3O4/c24-17-7-5-16(6-8-17)15-21(29)26-13-11-25(12-14-26)20(28)9-10-27-22(30)18-3-1-2-4-19(18)23(27)31/h1-8H,9-15H2
InChIKeyMFBGCTACAKDXST-UHFFFAOYSA-N
MW439.90 g/mol
LogP2.24
Rot. Bonds5

About 2-[3-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione

2-[3-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione (PubChem CID 108568446) has the molecular formula C23H22ClN3O4 and a molecular weight of 439.90 g/mol. Its IUPAC name is 2-[3-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
PubChem CID108568446
Molecular FormulaC23H22ClN3O4
Molecular Weight439.90 g/mol
Exact Mass439.13
IUPAC Name2-[3-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H22ClN3O4/c24-17-7-5-16(6-8-17)15-21(29)26-13-11-25(12-14-26)20(28)9-10-27-22(30)18-3-1-2-4-19(18)23(27)31/h1-8H,9-15H2
InChIKeyMFBGCTACAKDXST-UHFFFAOYSA-N
XLogP2.24
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 52.24
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

2-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 108568401
2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 10046381
2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 19325444
2-[3-[4-(4-chlorobutanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108568447
2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 37404080
2-[3-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 90595027
2-(3-morpholin-4-yl-3-oxopropyl)isoindole-1,3-dione
CID 594743
4-[3-(5-chloro-1,3-dioxoisoindol-2-yl)propanoyl]piperazine-1-carbaldehyde
CID 113202269
2-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 46593384
2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride
CID 44782372
2-[3-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 90587749
2-[3-oxo-3-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propyl]isoindole-1,3-dione
CID 108534833

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione (CID 108568446) is 2-[3-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione is O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[3-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The InChIKey is MFBGCTACAKDXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4/c24-17-7-5-16(6-8-17)15-21(29)26-13-11-25(12-14-26)20(28)9-10-27-22(30)18-3-1-2-4-19(18)23(27)31/h1-8H,9-15H2.
What are the key properties of 2-[3-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
2-[3-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione has a molecular weight of 439.90 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione is sourced from PubChem (CID 108568446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).