(3S)-3-(4-benzylpiperazin-1-yl)-1-(2-bromo-4-methylphenyl)pyrrolidine-2,5-dione

C22H24BrN3O2 — CID 51621006

IUPAC(3S)-3-(4-benzylpiperazin-1-yl)-1-(2-bromo-4-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)C[C@H](N3CCN(Cc4ccccc4)CC3)C2=O)c(Br)c1
InChIInChI=1S/C22H24BrN3O2/c1-16-7-8-19(18(23)13-16)26-21(27)14-20(22(26)28)25-11-9-24(10-12-25)15-17-5-3-2-4-6-17/h2-8,13,20H,9-12,14-15H2,1H3/t20-/m0/s1
InChIKeyJSQVMIFUNPZKQJ-FQEVSTJZSA-N
MW442.36 g/mol
LogP3.21
Rot. Bonds4

About (3S)-3-(4-benzylpiperazin-1-yl)-1-(2-bromo-4-methylphenyl)pyrrolidine-2,5-dione

(3S)-3-(4-benzylpiperazin-1-yl)-1-(2-bromo-4-methylphenyl)pyrrolidine-2,5-dione (PubChem CID 51621006) has the molecular formula C22H24BrN3O2 and a molecular weight of 442.36 g/mol. Its IUPAC name is (3S)-3-(4-benzylpiperazin-1-yl)-1-(2-bromo-4-methylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(4-benzylpiperazin-1-yl)-1-(2-bromo-4-methylphenyl)pyrrolidine-2,5-dione
PubChem CID51621006
Molecular FormulaC22H24BrN3O2
Molecular Weight442.36 g/mol
Exact Mass441.11
IUPAC Name(3S)-3-(4-benzylpiperazin-1-yl)-1-(2-bromo-4-methylphenyl)pyrrolidine-2,5-dione
SMILESCc1ccc(N2C(=O)C[C@H](N3CCN(Cc4ccccc4)CC3)C2=O)c(Br)c1
InChIInChI=1S/C22H24BrN3O2/c1-16-7-8-19(18(23)13-16)26-21(27)14-20(22(26)28)25-11-9-24(10-12-25)15-17-5-3-2-4-6-17/h2-8,13,20H,9-12,14-15H2,1H3/t20-/m0/s1
InChIKeyJSQVMIFUNPZKQJ-FQEVSTJZSA-N
XLogP3.21
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 53.21
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

(3R)-3-(4-benzylpiperazin-1-yl)-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 1115575
(3R)-3-(4-benzylpiperazin-1-yl)-1-(2,4-dichlorophenyl)pyrrolidine-2,5-dione
CID 93235132
(3R)-3-(4-benzylpiperazin-1-yl)-1-(2-chlorophenyl)pyrrolidine-2,5-dione
CID 1080528
3-(4-benzylpiperazin-1-yl)-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
CID 3109148
(3S)-1-(3-chlorophenyl)-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 9357816
(3S)-1-(4-chlorophenyl)-3-[4-[(3-methylphenyl)methyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 9357851
(3R)-3-(4-benzylpiperazin-1-yl)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 30633686
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 1041103
(3S)-1-(2-bromophenyl)-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 98345854
3-(4-benzylpiperazin-1-yl)-1-propylpyrrolidine-2,5-dione
CID 2987252
(3R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione
CID 1160901
(3R)-3-(4-benzylpiperazin-1-yl)-1-butylpyrrolidine-2,5-dione
CID 30635283

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-benzylpiperazin-1-yl)-1-(2-bromo-4-methylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-(4-benzylpiperazin-1-yl)-1-(2-bromo-4-methylphenyl)pyrrolidine-2,5-dione (CID 51621006) is (3S)-3-(4-benzylpiperazin-1-yl)-1-(2-bromo-4-methylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-(4-benzylpiperazin-1-yl)-1-(2-bromo-4-methylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-(4-benzylpiperazin-1-yl)-1-(2-bromo-4-methylphenyl)pyrrolidine-2,5-dione is Cc1ccc(N2C(=O)C[C@H](N3CCN(Cc4ccccc4)CC3)C2=O)c(Br)c1.
What is the InChIKey of (3S)-3-(4-benzylpiperazin-1-yl)-1-(2-bromo-4-methylphenyl)pyrrolidine-2,5-dione?
The InChIKey is JSQVMIFUNPZKQJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24BrN3O2/c1-16-7-8-19(18(23)13-16)26-21(27)14-20(22(26)28)25-11-9-24(10-12-25)15-17-5-3-2-4-6-17/h2-8,13,20H,9-12,14-15H2,1H3/t20-/m0/s1.
What are the key properties of (3S)-3-(4-benzylpiperazin-1-yl)-1-(2-bromo-4-methylphenyl)pyrrolidine-2,5-dione?
(3S)-3-(4-benzylpiperazin-1-yl)-1-(2-bromo-4-methylphenyl)pyrrolidine-2,5-dione has a molecular weight of 442.36 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-benzylpiperazin-1-yl)-1-(2-bromo-4-methylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 51621006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).