1-(2,4-dichlorophenyl)-3-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one

C22H23Cl2N3O — CID 54191443

IUPAC1-(2,4-dichlorophenyl)-3-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one
SMILESCN1CCN(c2ccccc2C=C2CCN(c3ccc(Cl)cc3Cl)C2=O)CC1
InChIInChI=1S/C22H23Cl2N3O/c1-25-10-12-26(13-11-25)20-5-3-2-4-16(20)14-17-8-9-27(22(17)28)21-7-6-18(23)15-19(21)24/h2-7,14-15H,8-13H2,1H3
InChIKeyPIUONQUJTFNSTR-UHFFFAOYSA-N
MW416.35 g/mol
LogP4.57
Rot. Bonds3

About 1-(2,4-dichlorophenyl)-3-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one

1-(2,4-dichlorophenyl)-3-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one (PubChem CID 54191443) has the molecular formula C22H23Cl2N3O and a molecular weight of 416.35 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one
PubChem CID54191443
Molecular FormulaC22H23Cl2N3O
Molecular Weight416.35 g/mol
Exact Mass415.12
IUPAC Name1-(2,4-dichlorophenyl)-3-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one
SMILESCN1CCN(c2ccccc2C=C2CCN(c3ccc(Cl)cc3Cl)C2=O)CC1
InChIInChI=1S/C22H23Cl2N3O/c1-25-10-12-26(13-11-25)20-5-3-2-4-16(20)14-17-8-9-27(22(17)28)21-7-6-18(23)15-19(21)24/h2-7,14-15H,8-13H2,1H3
InChIKeyPIUONQUJTFNSTR-UHFFFAOYSA-N
XLogP4.57
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-3-[[5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-2-one
CID 54102788
(2E)-4-[(4-chlorophenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]morpholin-3-one
CID 11452652
4-(2,4-dichlorophenyl)piperazine-1-carbaldehyde
CID 143237581
4-(3,4-dichlorophenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholine-3,5-dione
CID 54074424
4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one
CID 54508047
1-(3,4-dichlorophenyl)-4-methyl-3-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]piperazine-2-carbaldehyde
CID 174369317
3-(4-chlorophenyl)-5-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]imidazolidine-4-carbaldehyde
CID 174337938
2-[(2,4-dichlorophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 711408
2-(2-chloro-4-iodophenyl)-3,4-dihydroisoquinolin-1-one
CID 107606922
3-[[5-methoxy-2-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one
CID 69092048
(3S)-1-(2,4-dichlorophenyl)-3-(4-methylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 682977
(2E)-4-benzyl-2-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]thiomorpholin-3-one;(2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
CID 11671998

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one (CID 54191443) is 1-(2,4-dichlorophenyl)-3-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one is CN1CCN(c2ccccc2C=C2CCN(c3ccc(Cl)cc3Cl)C2=O)CC1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one?
The InChIKey is PIUONQUJTFNSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O/c1-25-10-12-26(13-11-25)20-5-3-2-4-16(20)14-17-8-9-27(22(17)28)21-7-6-18(23)15-19(21)24/h2-7,14-15H,8-13H2,1H3.
What are the key properties of 1-(2,4-dichlorophenyl)-3-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one?
1-(2,4-dichlorophenyl)-3-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one has a molecular weight of 416.35 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-[[2-(4-methylpiperazin-1-yl)phenyl]methylidene]pyrrolidin-2-one is sourced from PubChem (CID 54191443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).