bis((E)-but-2-enedioic acid);1-(1,3-diphenylpropyl)-4-methylpiperazine

C28H34N2O8 — CID 6445710

IUPACbis((E)-but-2-enedioic acid);1-(1,3-diphenylpropyl)-4-methylpiperazine
SMILESCN1CCN(C(CCc2ccccc2)c2ccccc2)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H26N2.2C4H4O4/c1-21-14-16-22(17-15-21)20(19-10-6-3-7-11-19)13-12-18-8-4-2-5-9-18;2*5-3(6)1-2-4(7)8/h2-11,20H,12-17H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyUGEPQDFUFWUBDJ-LVEZLNDCSA-N
MW526.59 g/mol
LogP3.03
Rot. Bonds9

About bis((E)-but-2-enedioic acid);1-(1,3-diphenylpropyl)-4-methylpiperazine

bis((E)-but-2-enedioic acid);1-(1,3-diphenylpropyl)-4-methylpiperazine (PubChem CID 6445710) has the molecular formula C28H34N2O8 and a molecular weight of 526.59 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);1-(1,3-diphenylpropyl)-4-methylpiperazine.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);1-(1,3-diphenylpropyl)-4-methylpiperazine
PubChem CID6445710
Molecular FormulaC28H34N2O8
Molecular Weight526.59 g/mol
Exact Mass526.23
IUPAC Namebis((E)-but-2-enedioic acid);1-(1,3-diphenylpropyl)-4-methylpiperazine
SMILESCN1CCN(C(CCc2ccccc2)c2ccccc2)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H26N2.2C4H4O4/c1-21-14-16-22(17-15-21)20(19-10-6-3-7-11-19)13-12-18-8-4-2-5-9-18;2*5-3(6)1-2-4(7)8/h2-11,20H,12-17H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyUGEPQDFUFWUBDJ-LVEZLNDCSA-N
XLogP3.03
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);1-(1,3-diphenylpropyl)-4-methylpiperazine?
The IUPAC name of bis((E)-but-2-enedioic acid);1-(1,3-diphenylpropyl)-4-methylpiperazine (CID 6445710) is bis((E)-but-2-enedioic acid);1-(1,3-diphenylpropyl)-4-methylpiperazine.
What is the SMILES notation for bis((E)-but-2-enedioic acid);1-(1,3-diphenylpropyl)-4-methylpiperazine?
The canonical SMILES for bis((E)-but-2-enedioic acid);1-(1,3-diphenylpropyl)-4-methylpiperazine is CN1CCN(C(CCc2ccccc2)c2ccccc2)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((E)-but-2-enedioic acid);1-(1,3-diphenylpropyl)-4-methylpiperazine?
The InChIKey is UGEPQDFUFWUBDJ-LVEZLNDCSA-N. The full InChI is InChI=1S/C20H26N2.2C4H4O4/c1-21-14-16-22(17-15-21)20(19-10-6-3-7-11-19)13-12-18-8-4-2-5-9-18;2*5-3(6)1-2-4(7)8/h2-11,20H,12-17H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);1-(1,3-diphenylpropyl)-4-methylpiperazine?
bis((E)-but-2-enedioic acid);1-(1,3-diphenylpropyl)-4-methylpiperazine has a molecular weight of 526.59 g/mol, XLogP of 3.03, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);1-(1,3-diphenylpropyl)-4-methylpiperazine is sourced from PubChem (CID 6445710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).