dimethyl (E)-2-[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]but-2-enedioate

C21H28ClN3O5 — CID 168569771

IUPACdimethyl (E)-2-[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(Cl)ccc1N1CCN(C(=O)CC(C)C)CC1)C(=O)OC
InChIInChI=1S/C21H28ClN3O5/c1-14(2)11-19(26)25-9-7-24(8-10-25)18-6-5-15(22)12-16(18)23-17(21(28)30-4)13-20(27)29-3/h5-6,12-14,23H,7-11H2,1-4H3/b17-13+
InChIKeyGGAWKZCEDBXHMA-GHRIWEEISA-N
MW437.92 g/mol
LogP2.68
Rot. Bonds7

About dimethyl (E)-2-[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]but-2-enedioate

dimethyl (E)-2-[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]but-2-enedioate (PubChem CID 168569771) has the molecular formula C21H28ClN3O5 and a molecular weight of 437.92 g/mol. Its IUPAC name is dimethyl (E)-2-[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]but-2-enedioate
PubChem CID168569771
Molecular FormulaC21H28ClN3O5
Molecular Weight437.92 g/mol
Exact Mass437.17
IUPAC Namedimethyl (E)-2-[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(Cl)ccc1N1CCN(C(=O)CC(C)C)CC1)C(=O)OC
InChIInChI=1S/C21H28ClN3O5/c1-14(2)11-19(26)25-9-7-24(8-10-25)18-6-5-15(22)12-16(18)23-17(21(28)30-4)13-20(27)29-3/h5-6,12-14,23H,7-11H2,1-4H3/b17-13+
InChIKeyGGAWKZCEDBXHMA-GHRIWEEISA-N
XLogP2.68
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.92
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl (E)-2-[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]but-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]acetamide
CID 25239469
2-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]methylidene]propanedinitrile
CID 168542836
N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide
CID 5041577
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-methylbutanamide
CID 17066063
2-[[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile
CID 169339178
2,2,2-trichloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]acetamide
CID 17358214
dimethyl (E)-2-[3-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)anilino]but-2-enedioate
CID 168568407
N-[[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]carbamothioyl]-2,2-dimethylpropanamide
CID 17091965
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110817700
1-[4-(4-chloro-2,5-dimethoxyphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 113080545
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2,2-dimethylpropanamide
CID 17066065
N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-chlorophenyl)acetamide
CID 17091526

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]but-2-enedioate (CID 168569771) is dimethyl (E)-2-[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]but-2-enedioate is COC(=O)/C=C(/Nc1cc(Cl)ccc1N1CCN(C(=O)CC(C)C)CC1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]but-2-enedioate?
The InChIKey is GGAWKZCEDBXHMA-GHRIWEEISA-N. The full InChI is InChI=1S/C21H28ClN3O5/c1-14(2)11-19(26)25-9-7-24(8-10-25)18-6-5-15(22)12-16(18)23-17(21(28)30-4)13-20(27)29-3/h5-6,12-14,23H,7-11H2,1-4H3/b17-13+.
What are the key properties of dimethyl (E)-2-[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]but-2-enedioate?
dimethyl (E)-2-[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]but-2-enedioate has a molecular weight of 437.92 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[5-chloro-2-[4-(3-methylbutanoyl)piperazin-1-yl]anilino]but-2-enedioate is sourced from PubChem (CID 168569771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).