1-[(2-benzylphenyl)methyl]-4-prop-2-enylpiperazine;bis((E)-but-2-enedioic acid)

C29H34N2O8 — CID 6445596

IUPAC1-[(2-benzylphenyl)methyl]-4-prop-2-enylpiperazine;bis((E)-but-2-enedioic acid)
SMILESC=CCN1CCN(Cc2ccccc2Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H26N2.2C4H4O4/c1-2-12-22-13-15-23(16-14-22)18-21-11-7-6-10-20(21)17-19-8-4-3-5-9-19;2*5-3(6)1-2-4(7)8/h2-11H,1,12-18H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeySJUNHRMYBWNWJH-LVEZLNDCSA-N
MW538.60 g/mol
LogP3.00
Rot. Bonds10

About 1-[(2-benzylphenyl)methyl]-4-prop-2-enylpiperazine;bis((E)-but-2-enedioic acid)

1-[(2-benzylphenyl)methyl]-4-prop-2-enylpiperazine;bis((E)-but-2-enedioic acid) (PubChem CID 6445596) has the molecular formula C29H34N2O8 and a molecular weight of 538.60 g/mol. Its IUPAC name is 1-[(2-benzylphenyl)methyl]-4-prop-2-enylpiperazine;bis((E)-but-2-enedioic acid).

Molecular Properties

Compound Name1-[(2-benzylphenyl)methyl]-4-prop-2-enylpiperazine;bis((E)-but-2-enedioic acid)
PubChem CID6445596
Molecular FormulaC29H34N2O8
Molecular Weight538.60 g/mol
Exact Mass538.23
IUPAC Name1-[(2-benzylphenyl)methyl]-4-prop-2-enylpiperazine;bis((E)-but-2-enedioic acid)
SMILESC=CCN1CCN(Cc2ccccc2Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H26N2.2C4H4O4/c1-2-12-22-13-15-23(16-14-22)18-21-11-7-6-10-20(21)17-19-8-4-3-5-9-19;2*5-3(6)1-2-4(7)8/h2-11H,1,12-18H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeySJUNHRMYBWNWJH-LVEZLNDCSA-N
XLogP3.00
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-benzylphenyl)methyl]-4-prop-2-enylpiperazine;bis((E)-but-2-enedioic acid)?
The IUPAC name of 1-[(2-benzylphenyl)methyl]-4-prop-2-enylpiperazine;bis((E)-but-2-enedioic acid) (CID 6445596) is 1-[(2-benzylphenyl)methyl]-4-prop-2-enylpiperazine;bis((E)-but-2-enedioic acid).
What is the SMILES notation for 1-[(2-benzylphenyl)methyl]-4-prop-2-enylpiperazine;bis((E)-but-2-enedioic acid)?
The canonical SMILES for 1-[(2-benzylphenyl)methyl]-4-prop-2-enylpiperazine;bis((E)-but-2-enedioic acid) is C=CCN1CCN(Cc2ccccc2Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 1-[(2-benzylphenyl)methyl]-4-prop-2-enylpiperazine;bis((E)-but-2-enedioic acid)?
The InChIKey is SJUNHRMYBWNWJH-LVEZLNDCSA-N. The full InChI is InChI=1S/C21H26N2.2C4H4O4/c1-2-12-22-13-15-23(16-14-22)18-21-11-7-6-10-20(21)17-19-8-4-3-5-9-19;2*5-3(6)1-2-4(7)8/h2-11H,1,12-18H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of 1-[(2-benzylphenyl)methyl]-4-prop-2-enylpiperazine;bis((E)-but-2-enedioic acid)?
1-[(2-benzylphenyl)methyl]-4-prop-2-enylpiperazine;bis((E)-but-2-enedioic acid) has a molecular weight of 538.60 g/mol, XLogP of 3.00, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-benzylphenyl)methyl]-4-prop-2-enylpiperazine;bis((E)-but-2-enedioic acid) is sourced from PubChem (CID 6445596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).