bis((Z)-but-2-enedioate);1-[(4-methylphenyl)methyl]piperazine

C20H22N2O8-4 — CID 20840318

IUPACbis((Z)-but-2-enedioate);1-[(4-methylphenyl)methyl]piperazine
SMILESCc1ccc(CN2CCNCC2)cc1.O=C([O-])/C=C\C(=O)[O-].O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/C12H18N2.2C4H4O4/c1-11-2-4-12(5-3-11)10-14-8-6-13-7-9-14;2*5-3(6)1-2-4(7)8/h2-5,13H,6-10H2,1H3;2*1-2H,(H,5,6)(H,7,8)/p-4/b;2*2-1-
InChIKeyNUUCALHLARACKO-SPIKMXEPSA-J
MW418.40 g/mol
LogP-4.51
Rot. Bonds6

About bis((Z)-but-2-enedioate);1-[(4-methylphenyl)methyl]piperazine

bis((Z)-but-2-enedioate);1-[(4-methylphenyl)methyl]piperazine (PubChem CID 20840318) has the molecular formula C20H22N2O8-4 and a molecular weight of 418.40 g/mol. Its IUPAC name is bis((Z)-but-2-enedioate);1-[(4-methylphenyl)methyl]piperazine.

Molecular Properties

Compound Namebis((Z)-but-2-enedioate);1-[(4-methylphenyl)methyl]piperazine
PubChem CID20840318
Molecular FormulaC20H22N2O8-4
Molecular Weight418.40 g/mol
Exact Mass418.14
IUPAC Namebis((Z)-but-2-enedioate);1-[(4-methylphenyl)methyl]piperazine
SMILESCc1ccc(CN2CCNCC2)cc1.O=C([O-])/C=C\C(=O)[O-].O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/C12H18N2.2C4H4O4/c1-11-2-4-12(5-3-11)10-14-8-6-13-7-9-14;2*5-3(6)1-2-4(7)8/h2-5,13H,6-10H2,1H3;2*1-2H,(H,5,6)(H,7,8)/p-4/b;2*2-1-
InChIKeyNUUCALHLARACKO-SPIKMXEPSA-J
XLogP-4.51
TPSA175.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 5-4.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze bis((Z)-but-2-enedioate);1-[(4-methylphenyl)methyl]piperazine 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 bis((Z)-but-2-enedioate);1-[(4-methylphenyl)methyl]piperazine?
The IUPAC name of bis((Z)-but-2-enedioate);1-[(4-methylphenyl)methyl]piperazine (CID 20840318) is bis((Z)-but-2-enedioate);1-[(4-methylphenyl)methyl]piperazine.
What is the SMILES notation for bis((Z)-but-2-enedioate);1-[(4-methylphenyl)methyl]piperazine?
The canonical SMILES for bis((Z)-but-2-enedioate);1-[(4-methylphenyl)methyl]piperazine is Cc1ccc(CN2CCNCC2)cc1.O=C([O-])/C=C\C(=O)[O-].O=C([O-])/C=C\C(=O)[O-].
What is the InChIKey of bis((Z)-but-2-enedioate);1-[(4-methylphenyl)methyl]piperazine?
The InChIKey is NUUCALHLARACKO-SPIKMXEPSA-J. The full InChI is InChI=1S/C12H18N2.2C4H4O4/c1-11-2-4-12(5-3-11)10-14-8-6-13-7-9-14;2*5-3(6)1-2-4(7)8/h2-5,13H,6-10H2,1H3;2*1-2H,(H,5,6)(H,7,8)/p-4/b;2*2-1-.
What are the key properties of bis((Z)-but-2-enedioate);1-[(4-methylphenyl)methyl]piperazine?
bis((Z)-but-2-enedioate);1-[(4-methylphenyl)methyl]piperazine has a molecular weight of 418.40 g/mol, XLogP of -4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioate);1-[(4-methylphenyl)methyl]piperazine is sourced from PubChem (CID 20840318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).