1-[(2-benzylphenyl)methyl]-4-methylpiperazine;(E)-but-2-enedioic acid

C23H28N2O4 — CID 6445591

IUPAC1-[(2-benzylphenyl)methyl]-4-methylpiperazine;(E)-but-2-enedioic acid
SMILESCN1CCN(Cc2ccccc2Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H24N2.C4H4O4/c1-20-11-13-21(14-12-20)16-19-10-6-5-9-18(19)15-17-7-3-2-4-8-17;5-3(6)1-2-4(7)8/h2-10H,11-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIXNZENPFMDPMFF-WLHGVMLRSA-N
MW396.49 g/mol
LogP2.74
Rot. Bonds6

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

1-[(2-benzylphenyl)methyl]-4-methylpiperazine;(E)-but-2-enedioic acid (PubChem CID 6445591) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-[(2-benzylphenyl)methyl]-4-methylpiperazine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name1-[(2-benzylphenyl)methyl]-4-methylpiperazine;(E)-but-2-enedioic acid
PubChem CID6445591
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name1-[(2-benzylphenyl)methyl]-4-methylpiperazine;(E)-but-2-enedioic acid
SMILESCN1CCN(Cc2ccccc2Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H24N2.C4H4O4/c1-20-11-13-21(14-12-20)16-19-10-6-5-9-18(19)15-17-7-3-2-4-8-17;5-3(6)1-2-4(7)8/h2-10H,11-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyIXNZENPFMDPMFF-WLHGVMLRSA-N
XLogP2.74
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.74
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-[(2-benzylphenyl)methyl]-4-methylpiperazine;(E)-but-2-enedioic acid?
The IUPAC name of 1-[(2-benzylphenyl)methyl]-4-methylpiperazine;(E)-but-2-enedioic acid (CID 6445591) is 1-[(2-benzylphenyl)methyl]-4-methylpiperazine;(E)-but-2-enedioic acid.
What is the SMILES notation for 1-[(2-benzylphenyl)methyl]-4-methylpiperazine;(E)-but-2-enedioic acid?
The canonical SMILES for 1-[(2-benzylphenyl)methyl]-4-methylpiperazine;(E)-but-2-enedioic acid is CN1CCN(Cc2ccccc2Cc2ccccc2)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 1-[(2-benzylphenyl)methyl]-4-methylpiperazine;(E)-but-2-enedioic acid?
The InChIKey is IXNZENPFMDPMFF-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H24N2.C4H4O4/c1-20-11-13-21(14-12-20)16-19-10-6-5-9-18(19)15-17-7-3-2-4-8-17;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-[(2-benzylphenyl)methyl]-4-methylpiperazine;(E)-but-2-enedioic acid?
1-[(2-benzylphenyl)methyl]-4-methylpiperazine;(E)-but-2-enedioic acid has a molecular weight of 396.49 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-benzylphenyl)methyl]-4-methylpiperazine;(E)-but-2-enedioic acid is sourced from PubChem (CID 6445591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).