1-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]-3,3-dimethylpyrrolidine-2,5-dione

C20H26ClN3O3 — CID 127039618

IUPAC1-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]-3,3-dimethylpyrrolidine-2,5-dione
SMILESCCC(C(=O)N1CCN(c2cccc(Cl)c2)CC1)N1C(=O)CC(C)(C)C1=O
InChIInChI=1S/C20H26ClN3O3/c1-4-16(24-17(25)13-20(2,3)19(24)27)18(26)23-10-8-22(9-11-23)15-7-5-6-14(21)12-15/h5-7,12,16H,4,8-11,13H2,1-3H3
InChIKeyRHJCSODMHPFHAX-UHFFFAOYSA-N
MW391.90 g/mol
LogP2.55
Rot. Bonds4

About 1-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]-3,3-dimethylpyrrolidine-2,5-dione

1-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]-3,3-dimethylpyrrolidine-2,5-dione (PubChem CID 127039618) has the molecular formula C20H26ClN3O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is 1-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]-3,3-dimethylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]-3,3-dimethylpyrrolidine-2,5-dione
PubChem CID127039618
Molecular FormulaC20H26ClN3O3
Molecular Weight391.90 g/mol
Exact Mass391.17
IUPAC Name1-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]-3,3-dimethylpyrrolidine-2,5-dione
SMILESCCC(C(=O)N1CCN(c2cccc(Cl)c2)CC1)N1C(=O)CC(C)(C)C1=O
InChIInChI=1S/C20H26ClN3O3/c1-4-16(24-17(25)13-20(2,3)19(24)27)18(26)23-10-8-22(9-11-23)15-7-5-6-14(21)12-15/h5-7,12,16H,4,8-11,13H2,1-3H3
InChIKeyRHJCSODMHPFHAX-UHFFFAOYSA-N
XLogP2.55
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]-3,3-dimethylpyrrolidine-2,5-dione?
The IUPAC name of 1-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]-3,3-dimethylpyrrolidine-2,5-dione (CID 127039618) is 1-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]-3,3-dimethylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]-3,3-dimethylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]-3,3-dimethylpyrrolidine-2,5-dione is CCC(C(=O)N1CCN(c2cccc(Cl)c2)CC1)N1C(=O)CC(C)(C)C1=O.
What is the InChIKey of 1-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]-3,3-dimethylpyrrolidine-2,5-dione?
The InChIKey is RHJCSODMHPFHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O3/c1-4-16(24-17(25)13-20(2,3)19(24)27)18(26)23-10-8-22(9-11-23)15-7-5-6-14(21)12-15/h5-7,12,16H,4,8-11,13H2,1-3H3.
What are the key properties of 1-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]-3,3-dimethylpyrrolidine-2,5-dione?
1-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]-3,3-dimethylpyrrolidine-2,5-dione has a molecular weight of 391.90 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]-3,3-dimethylpyrrolidine-2,5-dione is sourced from PubChem (CID 127039618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).