1-[4-[(2-benzylphenyl)methyl]piperazin-1-yl]ethanone;(E)-but-2-enedioic acid

C24H28N2O5 — CID 6445601

IUPAC1-[4-[(2-benzylphenyl)methyl]piperazin-1-yl]ethanone;(E)-but-2-enedioic acid
SMILESCC(=O)N1CCN(Cc2ccccc2Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H24N2O.C4H4O4/c1-17(23)22-13-11-21(12-14-22)16-20-10-6-5-9-19(20)15-18-7-3-2-4-8-18;5-3(6)1-2-4(7)8/h2-10H,11-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQVDOCFUWGUYKTG-WLHGVMLRSA-N
MW424.50 g/mol
LogP2.65
Rot. Bonds6

About 1-[4-[(2-benzylphenyl)methyl]piperazin-1-yl]ethanone;(E)-but-2-enedioic acid

1-[4-[(2-benzylphenyl)methyl]piperazin-1-yl]ethanone;(E)-but-2-enedioic acid (PubChem CID 6445601) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is 1-[4-[(2-benzylphenyl)methyl]piperazin-1-yl]ethanone;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name1-[4-[(2-benzylphenyl)methyl]piperazin-1-yl]ethanone;(E)-but-2-enedioic acid
PubChem CID6445601
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name1-[4-[(2-benzylphenyl)methyl]piperazin-1-yl]ethanone;(E)-but-2-enedioic acid
SMILESCC(=O)N1CCN(Cc2ccccc2Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H24N2O.C4H4O4/c1-17(23)22-13-11-21(12-14-22)16-20-10-6-5-9-19(20)15-18-7-3-2-4-8-18;5-3(6)1-2-4(7)8/h2-10H,11-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQVDOCFUWGUYKTG-WLHGVMLRSA-N
XLogP2.65
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-[(2-benzylphenyl)methyl]piperazin-1-yl]ethanone;(E)-but-2-enedioic acid?
The IUPAC name of 1-[4-[(2-benzylphenyl)methyl]piperazin-1-yl]ethanone;(E)-but-2-enedioic acid (CID 6445601) is 1-[4-[(2-benzylphenyl)methyl]piperazin-1-yl]ethanone;(E)-but-2-enedioic acid.
What is the SMILES notation for 1-[4-[(2-benzylphenyl)methyl]piperazin-1-yl]ethanone;(E)-but-2-enedioic acid?
The canonical SMILES for 1-[4-[(2-benzylphenyl)methyl]piperazin-1-yl]ethanone;(E)-but-2-enedioic acid is CC(=O)N1CCN(Cc2ccccc2Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 1-[4-[(2-benzylphenyl)methyl]piperazin-1-yl]ethanone;(E)-but-2-enedioic acid?
The InChIKey is QVDOCFUWGUYKTG-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H24N2O.C4H4O4/c1-17(23)22-13-11-21(12-14-22)16-20-10-6-5-9-19(20)15-18-7-3-2-4-8-18;5-3(6)1-2-4(7)8/h2-10H,11-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 1-[4-[(2-benzylphenyl)methyl]piperazin-1-yl]ethanone;(E)-but-2-enedioic acid?
1-[4-[(2-benzylphenyl)methyl]piperazin-1-yl]ethanone;(E)-but-2-enedioic acid has a molecular weight of 424.50 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-benzylphenyl)methyl]piperazin-1-yl]ethanone;(E)-but-2-enedioic acid is sourced from PubChem (CID 6445601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).