ethyl 4-[(E)-4-(4-acetylanilino)-2-methyl-4-oxobut-2-enoyl]piperazine-1-carboxylate

C20H25N3O5 — CID 110832379

IUPACethyl 4-[(E)-4-(4-acetylanilino)-2-methyl-4-oxobut-2-enoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)/C(C)=C/C(=O)Nc2ccc(C(C)=O)cc2)CC1
InChIInChI=1S/C20H25N3O5/c1-4-28-20(27)23-11-9-22(10-12-23)19(26)14(2)13-18(25)21-17-7-5-16(6-8-17)15(3)24/h5-8,13H,4,9-12H2,1-3H3,(H,21,25)/b14-13+
InChIKeyUKXCAWKLPUPSBH-BUHFOSPRSA-N
MW387.44 g/mol
LogP2.07
Rot. Bonds5

About ethyl 4-[(E)-4-(4-acetylanilino)-2-methyl-4-oxobut-2-enoyl]piperazine-1-carboxylate

ethyl 4-[(E)-4-(4-acetylanilino)-2-methyl-4-oxobut-2-enoyl]piperazine-1-carboxylate (PubChem CID 110832379) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is ethyl 4-[(E)-4-(4-acetylanilino)-2-methyl-4-oxobut-2-enoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-4-(4-acetylanilino)-2-methyl-4-oxobut-2-enoyl]piperazine-1-carboxylate
PubChem CID110832379
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Nameethyl 4-[(E)-4-(4-acetylanilino)-2-methyl-4-oxobut-2-enoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)/C(C)=C/C(=O)Nc2ccc(C(C)=O)cc2)CC1
InChIInChI=1S/C20H25N3O5/c1-4-28-20(27)23-11-9-22(10-12-23)19(26)14(2)13-18(25)21-17-7-5-16(6-8-17)15(3)24/h5-8,13H,4,9-12H2,1-3H3,(H,21,25)/b14-13+
InChIKeyUKXCAWKLPUPSBH-BUHFOSPRSA-N
XLogP2.07
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[(E)-4-(4-acetylanilino)-2-methyl-4-oxobut-2-enoyl]piperazine-1-carboxylate 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

ethyl 4-[2-(4-acetylanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 8932201
ethyl 4-[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]piperazine-1-carboxylate
CID 108856531
ethyl 7-(3-methylbut-2-enoylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 66982490
ethyl 4-[3-(4-acetamidoanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950364
(E)-N-(4-acetylphenyl)-4-[2-(2-hydroxyethyl)piperidin-1-yl]-3-methyl-4-oxobut-2-enamide
CID 110832370
ethyl 4-[(4-bromophenyl)carbamothioyl]piperazine-1-carboxylate
CID 1315067
(E)-N'-(4-acetylphenyl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)but-2-enediamide
CID 110832410
ethyl 4-[3-(4-ethoxycarbonylanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 109029191
4-O-[2-(4-acetylanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851838
ethyl 4-[6-(4-acetylanilino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112862989
ethyl 4-[4-[(4-chlorobenzoyl)amino]phenyl]piperazine-1-carboxylate
CID 112984401
ethyl 4-[(4-acetylbenzoyl)amino]benzoate
CID 4687806

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-4-(4-acetylanilino)-2-methyl-4-oxobut-2-enoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(E)-4-(4-acetylanilino)-2-methyl-4-oxobut-2-enoyl]piperazine-1-carboxylate (CID 110832379) is ethyl 4-[(E)-4-(4-acetylanilino)-2-methyl-4-oxobut-2-enoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-4-(4-acetylanilino)-2-methyl-4-oxobut-2-enoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(E)-4-(4-acetylanilino)-2-methyl-4-oxobut-2-enoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)/C(C)=C/C(=O)Nc2ccc(C(C)=O)cc2)CC1.
What is the InChIKey of ethyl 4-[(E)-4-(4-acetylanilino)-2-methyl-4-oxobut-2-enoyl]piperazine-1-carboxylate?
The InChIKey is UKXCAWKLPUPSBH-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-4-28-20(27)23-11-9-22(10-12-23)19(26)14(2)13-18(25)21-17-7-5-16(6-8-17)15(3)24/h5-8,13H,4,9-12H2,1-3H3,(H,21,25)/b14-13+.
What are the key properties of ethyl 4-[(E)-4-(4-acetylanilino)-2-methyl-4-oxobut-2-enoyl]piperazine-1-carboxylate?
ethyl 4-[(E)-4-(4-acetylanilino)-2-methyl-4-oxobut-2-enoyl]piperazine-1-carboxylate has a molecular weight of 387.44 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-4-(4-acetylanilino)-2-methyl-4-oxobut-2-enoyl]piperazine-1-carboxylate is sourced from PubChem (CID 110832379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).