1-benzylpiperazine;bis((E)-but-2-enedioic acid)

C19H24N2O8 — CID 6442928

IUPAC1-benzylpiperazine;bis((E)-but-2-enedioic acid)
SMILESO=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.c1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C11H16N2.2C4H4O4/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13;2*5-3(6)1-2-4(7)8/h1-5,12H,6-10H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyQFSTZLZUVSCZMK-LVEZLNDCSA-N
MW408.41 g/mol
LogP0.52
Rot. Bonds6

About 1-benzylpiperazine;bis((E)-but-2-enedioic acid)

1-benzylpiperazine;bis((E)-but-2-enedioic acid) (PubChem CID 6442928) has the molecular formula C19H24N2O8 and a molecular weight of 408.41 g/mol. Its IUPAC name is 1-benzylpiperazine;bis((E)-but-2-enedioic acid).

Molecular Properties

Compound Name1-benzylpiperazine;bis((E)-but-2-enedioic acid)
PubChem CID6442928
Molecular FormulaC19H24N2O8
Molecular Weight408.41 g/mol
Exact Mass408.15
IUPAC Name1-benzylpiperazine;bis((E)-but-2-enedioic acid)
SMILESO=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.c1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C11H16N2.2C4H4O4/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13;2*5-3(6)1-2-4(7)8/h1-5,12H,6-10H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyQFSTZLZUVSCZMK-LVEZLNDCSA-N
XLogP0.52
TPSA164.47 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 50.52
H-Bond Donors ≤ 55
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 1-benzylpiperazine;bis((E)-but-2-enedioic acid)?
The IUPAC name of 1-benzylpiperazine;bis((E)-but-2-enedioic acid) (CID 6442928) is 1-benzylpiperazine;bis((E)-but-2-enedioic acid).
What is the SMILES notation for 1-benzylpiperazine;bis((E)-but-2-enedioic acid)?
The canonical SMILES for 1-benzylpiperazine;bis((E)-but-2-enedioic acid) is O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.c1ccc(CN2CCNCC2)cc1.
What is the InChIKey of 1-benzylpiperazine;bis((E)-but-2-enedioic acid)?
The InChIKey is QFSTZLZUVSCZMK-LVEZLNDCSA-N. The full InChI is InChI=1S/C11H16N2.2C4H4O4/c1-2-4-11(5-3-1)10-13-8-6-12-7-9-13;2*5-3(6)1-2-4(7)8/h1-5,12H,6-10H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of 1-benzylpiperazine;bis((E)-but-2-enedioic acid)?
1-benzylpiperazine;bis((E)-but-2-enedioic acid) has a molecular weight of 408.41 g/mol, XLogP of 0.52, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpiperazine;bis((E)-but-2-enedioic acid) is sourced from PubChem (CID 6442928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).