2-(4-bromoanilino)-4-phenyl-1-piperazin-1-ylbut-2-ene-1,4-dione;hydrochloride

C20H21BrClN3O2 — CID 142769252

IUPAC2-(4-bromoanilino)-4-phenyl-1-piperazin-1-ylbut-2-ene-1,4-dione;hydrochloride
SMILESCl.O=C(C=C(Nc1ccc(Br)cc1)C(=O)N1CCNCC1)c1ccccc1
InChIInChI=1S/C20H20BrN3O2.ClH/c21-16-6-8-17(9-7-16)23-18(20(26)24-12-10-22-11-13-24)14-19(25)15-4-2-1-3-5-15;/h1-9,14,22-23H,10-13H2;1H
InChIKeyAQYOXCJEXQSSLT-UHFFFAOYSA-N
MW450.76 g/mol
LogP3.48
Rot. Bonds5

About 2-(4-bromoanilino)-4-phenyl-1-piperazin-1-ylbut-2-ene-1,4-dione;hydrochloride

2-(4-bromoanilino)-4-phenyl-1-piperazin-1-ylbut-2-ene-1,4-dione;hydrochloride (PubChem CID 142769252) has the molecular formula C20H21BrClN3O2 and a molecular weight of 450.76 g/mol. Its IUPAC name is 2-(4-bromoanilino)-4-phenyl-1-piperazin-1-ylbut-2-ene-1,4-dione;hydrochloride.

Molecular Properties

Compound Name2-(4-bromoanilino)-4-phenyl-1-piperazin-1-ylbut-2-ene-1,4-dione;hydrochloride
PubChem CID142769252
Molecular FormulaC20H21BrClN3O2
Molecular Weight450.76 g/mol
Exact Mass449.05
IUPAC Name2-(4-bromoanilino)-4-phenyl-1-piperazin-1-ylbut-2-ene-1,4-dione;hydrochloride
SMILESCl.O=C(C=C(Nc1ccc(Br)cc1)C(=O)N1CCNCC1)c1ccccc1
InChIInChI=1S/C20H20BrN3O2.ClH/c21-16-6-8-17(9-7-16)23-18(20(26)24-12-10-22-11-13-24)14-19(25)15-4-2-1-3-5-15;/h1-9,14,22-23H,10-13H2;1H
InChIKeyAQYOXCJEXQSSLT-UHFFFAOYSA-N
XLogP3.48
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.76
LogP ≤ 53.48
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

(Z)-2-(4-bromoanilino)-4-oxo-4-phenylbut-2-enoic acid
CID 17387425
(Z)-4-(4-bromophenyl)-2-(4-methylanilino)-4-oxobut-2-enoic acid
CID 7256449
N-[4-(1,4-diazepane-1-carbonyl)phenyl]benzamide;hydrochloride
CID 119417229
(Z)-1,4-bis(4-bromophenyl)-2-(4-methylanilino)but-2-ene-1,4-dione
CID 11237338
(E)-3-(4-bromoanilino)-1-phenylprop-2-en-1-one
CID 2244710
4-[[4-(4-bromophenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid
CID 1276376
N-phenyl-1,4-diazepane-1-carboxamide;hydrochloride
CID 42886604
N-(4-bromophenyl)-2-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]acetamide;hydrochloride
CID 119914945
N-(4-bromophenyl)-4-hydroxy-2-oxo-4-phenylbut-3-enamide
CID 790030
N-(4-chlorophenyl)-2-oxo-2-piperazin-1-ylacetamide
CID 28507441
2-(3-bromophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 141209754
N-(4-bromophenyl)-2-piperazin-1-ylpropanamide
CID 43089557

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-4-phenyl-1-piperazin-1-ylbut-2-ene-1,4-dione;hydrochloride?
The IUPAC name of 2-(4-bromoanilino)-4-phenyl-1-piperazin-1-ylbut-2-ene-1,4-dione;hydrochloride (CID 142769252) is 2-(4-bromoanilino)-4-phenyl-1-piperazin-1-ylbut-2-ene-1,4-dione;hydrochloride.
What is the SMILES notation for 2-(4-bromoanilino)-4-phenyl-1-piperazin-1-ylbut-2-ene-1,4-dione;hydrochloride?
The canonical SMILES for 2-(4-bromoanilino)-4-phenyl-1-piperazin-1-ylbut-2-ene-1,4-dione;hydrochloride is Cl.O=C(C=C(Nc1ccc(Br)cc1)C(=O)N1CCNCC1)c1ccccc1.
What is the InChIKey of 2-(4-bromoanilino)-4-phenyl-1-piperazin-1-ylbut-2-ene-1,4-dione;hydrochloride?
The InChIKey is AQYOXCJEXQSSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O2.ClH/c21-16-6-8-17(9-7-16)23-18(20(26)24-12-10-22-11-13-24)14-19(25)15-4-2-1-3-5-15;/h1-9,14,22-23H,10-13H2;1H.
What are the key properties of 2-(4-bromoanilino)-4-phenyl-1-piperazin-1-ylbut-2-ene-1,4-dione;hydrochloride?
2-(4-bromoanilino)-4-phenyl-1-piperazin-1-ylbut-2-ene-1,4-dione;hydrochloride has a molecular weight of 450.76 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-4-phenyl-1-piperazin-1-ylbut-2-ene-1,4-dione;hydrochloride is sourced from PubChem (CID 142769252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).