1-benzyl-4-[(2-benzylphenyl)methyl]piperazine;(Z)-but-2-enedioic acid

C29H32N2O4 — CID 20840171

IUPAC1-benzyl-4-[(2-benzylphenyl)methyl]piperazine;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.c1ccc(Cc2ccccc2CN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H28N2.C4H4O4/c1-3-9-22(10-4-1)19-24-13-7-8-14-25(24)21-27-17-15-26(16-18-27)20-23-11-5-2-6-12-23;5-3(6)1-2-4(7)8/h1-14H,15-21H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyJEOMHOYXUDHQGN-BTJKTKAUSA-N
MW472.59 g/mol
LogP4.31
Rot. Bonds8

About 1-benzyl-4-[(2-benzylphenyl)methyl]piperazine;(Z)-but-2-enedioic acid

1-benzyl-4-[(2-benzylphenyl)methyl]piperazine;(Z)-but-2-enedioic acid (PubChem CID 20840171) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is 1-benzyl-4-[(2-benzylphenyl)methyl]piperazine;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name1-benzyl-4-[(2-benzylphenyl)methyl]piperazine;(Z)-but-2-enedioic acid
PubChem CID20840171
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name1-benzyl-4-[(2-benzylphenyl)methyl]piperazine;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.c1ccc(Cc2ccccc2CN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H28N2.C4H4O4/c1-3-9-22(10-4-1)19-24-13-7-8-14-25(24)21-27-17-15-26(16-18-27)20-23-11-5-2-6-12-23;5-3(6)1-2-4(7)8/h1-14H,15-21H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyJEOMHOYXUDHQGN-BTJKTKAUSA-N
XLogP4.31
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.31
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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Related Compounds

1-[(2-benzylphenyl)methyl]-4-prop-2-enylpiperazine;bis((Z)-but-2-enedioic acid)
CID 20840156
1-[(2-benzylphenyl)methyl]-4-propan-2-ylpiperazine;(Z)-but-2-enedioic acid
CID 20840153
3-[4-[(2-benzylphenyl)methyl]piperazin-1-yl]propanamide;(Z)-but-2-enedioic acid
CID 20840161
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
(Z)-3-[7-benzyl-4,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]prop-2-enoic acid
CID 163439340
4-(4-benzylpiperazin-1-yl)butan-2-one;ethane
CID 91431275
1-benzyl-4-[3-(4-chlorophenyl)-3-phenylpropyl]piperazine;bis((Z)-but-2-enedioic acid)
CID 6436573
but-2-enedioic acid;1-phenyl-4-[(3-phenylphenyl)methyl]piperazine
CID 70248909
1-[(4-ethylphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine;oxalic acid
CID 90483325
[2-(4-benzyl-2-phenylpiperazin-1-yl)phenyl]methanol;(E)-but-2-enedioic acid
CID 23205906
1-(4-benzylpiperazin-1-yl)propan-2-one
CID 60649722
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(2-benzylphenyl)methyl]piperazine;(Z)-but-2-enedioic acid?
The IUPAC name of 1-benzyl-4-[(2-benzylphenyl)methyl]piperazine;(Z)-but-2-enedioic acid (CID 20840171) is 1-benzyl-4-[(2-benzylphenyl)methyl]piperazine;(Z)-but-2-enedioic acid.
What is the SMILES notation for 1-benzyl-4-[(2-benzylphenyl)methyl]piperazine;(Z)-but-2-enedioic acid?
The canonical SMILES for 1-benzyl-4-[(2-benzylphenyl)methyl]piperazine;(Z)-but-2-enedioic acid is O=C(O)/C=C\C(=O)O.c1ccc(Cc2ccccc2CN2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-benzyl-4-[(2-benzylphenyl)methyl]piperazine;(Z)-but-2-enedioic acid?
The InChIKey is JEOMHOYXUDHQGN-BTJKTKAUSA-N. The full InChI is InChI=1S/C25H28N2.C4H4O4/c1-3-9-22(10-4-1)19-24-13-7-8-14-25(24)21-27-17-15-26(16-18-27)20-23-11-5-2-6-12-23;5-3(6)1-2-4(7)8/h1-14H,15-21H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 1-benzyl-4-[(2-benzylphenyl)methyl]piperazine;(Z)-but-2-enedioic acid?
1-benzyl-4-[(2-benzylphenyl)methyl]piperazine;(Z)-but-2-enedioic acid has a molecular weight of 472.59 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(2-benzylphenyl)methyl]piperazine;(Z)-but-2-enedioic acid is sourced from PubChem (CID 20840171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).