(E)-but-2-enedioic acid;ethyl 4-[(2-benzylphenyl)methyl]piperazine-1-carboxylate

C25H30N2O6 — CID 6445592

IUPAC(E)-but-2-enedioic acid;ethyl 4-[(2-benzylphenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccccc2Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H26N2O2.C4H4O4/c1-2-25-21(24)23-14-12-22(13-15-23)17-20-11-7-6-10-19(20)16-18-8-4-3-5-9-18;5-3(6)1-2-4(7)8/h3-11H,2,12-17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFWQQXNISHZKFIS-WLHGVMLRSA-N
MW454.52 g/mol
LogP3.26
Rot. Bonds7

About (E)-but-2-enedioic acid;ethyl 4-[(2-benzylphenyl)methyl]piperazine-1-carboxylate

(E)-but-2-enedioic acid;ethyl 4-[(2-benzylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 6445592) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;ethyl 4-[(2-benzylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;ethyl 4-[(2-benzylphenyl)methyl]piperazine-1-carboxylate
PubChem CID6445592
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name(E)-but-2-enedioic acid;ethyl 4-[(2-benzylphenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccccc2Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H26N2O2.C4H4O4/c1-2-25-21(24)23-14-12-22(13-15-23)17-20-11-7-6-10-19(20)16-18-8-4-3-5-9-18;5-3(6)1-2-4(7)8/h3-11H,2,12-17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFWQQXNISHZKFIS-WLHGVMLRSA-N
XLogP3.26
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;ethyl 4-[(2-benzylphenyl)methyl]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

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;ethyl 4-[(2-benzylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of (E)-but-2-enedioic acid;ethyl 4-[(2-benzylphenyl)methyl]piperazine-1-carboxylate (CID 6445592) is (E)-but-2-enedioic acid;ethyl 4-[(2-benzylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for (E)-but-2-enedioic acid;ethyl 4-[(2-benzylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for (E)-but-2-enedioic acid;ethyl 4-[(2-benzylphenyl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2ccccc2Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;ethyl 4-[(2-benzylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is FWQQXNISHZKFIS-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H26N2O2.C4H4O4/c1-2-25-21(24)23-14-12-22(13-15-23)17-20-11-7-6-10-19(20)16-18-8-4-3-5-9-18;5-3(6)1-2-4(7)8/h3-11H,2,12-17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;ethyl 4-[(2-benzylphenyl)methyl]piperazine-1-carboxylate?
(E)-but-2-enedioic acid;ethyl 4-[(2-benzylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 454.52 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;ethyl 4-[(2-benzylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 6445592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).