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

C22H26N2O4 — CID 6445593

IUPAC1-[(2-benzylphenyl)methyl]piperazine;(E)-but-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)O.c1ccc(Cc2ccccc2CN2CCNCC2)cc1
InChIInChI=1S/C18H22N2.C4H4O4/c1-2-6-16(7-3-1)14-17-8-4-5-9-18(17)15-20-12-10-19-11-13-20;5-3(6)1-2-4(7)8/h1-9,19H,10-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKPBZQDMJKUTFEP-WLHGVMLRSA-N
MW382.46 g/mol
LogP2.39
Rot. Bonds6

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

1-[(2-benzylphenyl)methyl]piperazine;(E)-but-2-enedioic acid (PubChem CID 6445593) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-[(2-benzylphenyl)methyl]piperazine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name1-[(2-benzylphenyl)methyl]piperazine;(E)-but-2-enedioic acid
PubChem CID6445593
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name1-[(2-benzylphenyl)methyl]piperazine;(E)-but-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)O.c1ccc(Cc2ccccc2CN2CCNCC2)cc1
InChIInChI=1S/C18H22N2.C4H4O4/c1-2-6-16(7-3-1)14-17-8-4-5-9-18(17)15-20-12-10-19-11-13-20;5-3(6)1-2-4(7)8/h1-9,19H,10-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKPBZQDMJKUTFEP-WLHGVMLRSA-N
XLogP2.39
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(2-benzylphenyl)methyl]piperazine;(E)-but-2-enedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2-benzylphenyl)methyl]piperazine;(E)-but-2-enedioic acid?
The IUPAC name of 1-[(2-benzylphenyl)methyl]piperazine;(E)-but-2-enedioic acid (CID 6445593) is 1-[(2-benzylphenyl)methyl]piperazine;(E)-but-2-enedioic acid.
What is the SMILES notation for 1-[(2-benzylphenyl)methyl]piperazine;(E)-but-2-enedioic acid?
The canonical SMILES for 1-[(2-benzylphenyl)methyl]piperazine;(E)-but-2-enedioic acid is O=C(O)/C=C/C(=O)O.c1ccc(Cc2ccccc2CN2CCNCC2)cc1.
What is the InChIKey of 1-[(2-benzylphenyl)methyl]piperazine;(E)-but-2-enedioic acid?
The InChIKey is KPBZQDMJKUTFEP-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H22N2.C4H4O4/c1-2-6-16(7-3-1)14-17-8-4-5-9-18(17)15-20-12-10-19-11-13-20;5-3(6)1-2-4(7)8/h1-9,19H,10-15H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 1-[(2-benzylphenyl)methyl]piperazine;(E)-but-2-enedioic acid?
1-[(2-benzylphenyl)methyl]piperazine;(E)-but-2-enedioic acid has a molecular weight of 382.46 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-benzylphenyl)methyl]piperazine;(E)-but-2-enedioic acid is sourced from PubChem (CID 6445593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).