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

C22H20ClN3O4 — CID 108568401

IUPAC2-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESO=C(Cc1ccc(Cl)cc1)N1CCN(C(=O)CN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C22H20ClN3O4/c23-16-7-5-15(6-8-16)13-19(27)24-9-11-25(12-10-24)20(28)14-26-21(29)17-3-1-2-4-18(17)22(26)30/h1-8H,9-14H2
InChIKeyOMOMVKNSUZDKOW-UHFFFAOYSA-N
MW425.87 g/mol
LogP1.85
Rot. Bonds4

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

2-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione (PubChem CID 108568401) has the molecular formula C22H20ClN3O4 and a molecular weight of 425.87 g/mol. Its IUPAC name is 2-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
PubChem CID108568401
Molecular FormulaC22H20ClN3O4
Molecular Weight425.87 g/mol
Exact Mass425.11
IUPAC Name2-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESO=C(Cc1ccc(Cl)cc1)N1CCN(C(=O)CN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C22H20ClN3O4/c23-16-7-5-15(6-8-16)13-19(27)24-9-11-25(12-10-24)20(28)14-26-21(29)17-3-1-2-4-18(17)22(26)30/h1-8H,9-14H2
InChIKeyOMOMVKNSUZDKOW-UHFFFAOYSA-N
XLogP1.85
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 51.85
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-[3-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108568446
5-chloro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione
CID 113201440
2-[2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 37404080
2-[2-[16-[2-(1,3-dioxoisoindol-2-yl)acetyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-2-oxoethyl]isoindole-1,3-dione
CID 2829028
2-[6-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 19325444
2-[2-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110290620
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 78806252
4-[2-(1,3-dioxoisoindol-2-yl)acetyl]-N,N-diethylpiperazine-1-carboxamide
CID 108568408
2-[2-[4-(4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110365431
2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 10046381
1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251406
2-[2-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 108546025

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione (CID 108568401) is 2-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione is O=C(Cc1ccc(Cl)cc1)N1CCN(C(=O)CN2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is OMOMVKNSUZDKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O4/c23-16-7-5-15(6-8-16)13-19(27)24-9-11-25(12-10-24)20(28)14-26-21(29)17-3-1-2-4-18(17)22(26)30/h1-8H,9-14H2.
What are the key properties of 2-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
2-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 425.87 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 108568401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).