(E)-4-[2-[4-(4-chlorophenyl)piperazine-1-carbonyl]anilino]-4-oxobut-2-enoic acid

C21H20ClN3O4 — CID 982181

IUPAC(E)-4-[2-[4-(4-chlorophenyl)piperazine-1-carbonyl]anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H20ClN3O4/c22-15-5-7-16(8-6-15)24-11-13-25(14-12-24)21(29)17-3-1-2-4-18(17)23-19(26)9-10-20(27)28/h1-10H,11-14H2,(H,23,26)(H,27,28)/b10-9+
InChIKeyXPGZJKCKRXPGJI-MDZDMXLPSA-N
MW413.86 g/mol
LogP2.88
Rot. Bonds5

About (E)-4-[2-[4-(4-chlorophenyl)piperazine-1-carbonyl]anilino]-4-oxobut-2-enoic acid

(E)-4-[2-[4-(4-chlorophenyl)piperazine-1-carbonyl]anilino]-4-oxobut-2-enoic acid (PubChem CID 982181) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is (E)-4-[2-[4-(4-chlorophenyl)piperazine-1-carbonyl]anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-[4-(4-chlorophenyl)piperazine-1-carbonyl]anilino]-4-oxobut-2-enoic acid
PubChem CID982181
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name(E)-4-[2-[4-(4-chlorophenyl)piperazine-1-carbonyl]anilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H20ClN3O4/c22-15-5-7-16(8-6-15)24-11-13-25(14-12-24)21(29)17-3-1-2-4-18(17)23-19(26)9-10-20(27)28/h1-10H,11-14H2,(H,23,26)(H,27,28)/b10-9+
InChIKeyXPGZJKCKRXPGJI-MDZDMXLPSA-N
XLogP2.88
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]benzenesulfonamide
CID 2989258
(E)-4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 6296932
2-fluoro-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]benzamide
CID 4309952
2,2-dimethyl-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]butanamide
CID 4316622
4-(2,4-dichlorophenoxy)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]butanamide
CID 17256499
3-(2,4-dichlorophenyl)-N-[2-(pyrrolidine-1-carbonyl)phenyl]prop-2-enamide
CID 1318837
N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]-2-phenylsulfanylacetamide
CID 2956631
N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]cyclohexanecarboxamide
CID 2988050
2-methyl-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]butanamide
CID 17256771
(1S,6S)-6-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 981989
(1R,6R)-6-[[2-(4-phenylpiperazine-1-carbonyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 981987
2-phenoxy-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]acetamide
CID 17018898

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[4-(4-chlorophenyl)piperazine-1-carbonyl]anilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-[4-(4-chlorophenyl)piperazine-1-carbonyl]anilino]-4-oxobut-2-enoic acid (CID 982181) is (E)-4-[2-[4-(4-chlorophenyl)piperazine-1-carbonyl]anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-[4-(4-chlorophenyl)piperazine-1-carbonyl]anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-[4-(4-chlorophenyl)piperazine-1-carbonyl]anilino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of (E)-4-[2-[4-(4-chlorophenyl)piperazine-1-carbonyl]anilino]-4-oxobut-2-enoic acid?
The InChIKey is XPGZJKCKRXPGJI-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c22-15-5-7-16(8-6-15)24-11-13-25(14-12-24)21(29)17-3-1-2-4-18(17)23-19(26)9-10-20(27)28/h1-10H,11-14H2,(H,23,26)(H,27,28)/b10-9+.
What are the key properties of (E)-4-[2-[4-(4-chlorophenyl)piperazine-1-carbonyl]anilino]-4-oxobut-2-enoic acid?
(E)-4-[2-[4-(4-chlorophenyl)piperazine-1-carbonyl]anilino]-4-oxobut-2-enoic acid has a molecular weight of 413.86 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[4-(4-chlorophenyl)piperazine-1-carbonyl]anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 982181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).