(Z)-but-2-enedioic acid;1-(4-phenoxybutyl)-4-phenylpiperazine

C24H30N2O5 — CID 54587067

IUPAC(Z)-but-2-enedioic acid;1-(4-phenoxybutyl)-4-phenylpiperazine
SMILESO=C(O)/C=C\C(=O)O.c1ccc(OCCCCN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C20H26N2O.C4H4O4/c1-3-9-19(10-4-1)22-16-14-21(15-17-22)13-7-8-18-23-20-11-5-2-6-12-20;5-3(6)1-2-4(7)8/h1-6,9-12H,7-8,13-18H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyGIANESRWNMFHCA-BTJKTKAUSA-N
MW426.51 g/mol
LogP3.38
Rot. Bonds9

About (Z)-but-2-enedioic acid;1-(4-phenoxybutyl)-4-phenylpiperazine

(Z)-but-2-enedioic acid;1-(4-phenoxybutyl)-4-phenylpiperazine (PubChem CID 54587067) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-(4-phenoxybutyl)-4-phenylpiperazine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-(4-phenoxybutyl)-4-phenylpiperazine
PubChem CID54587067
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name(Z)-but-2-enedioic acid;1-(4-phenoxybutyl)-4-phenylpiperazine
SMILESO=C(O)/C=C\C(=O)O.c1ccc(OCCCCN2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C20H26N2O.C4H4O4/c1-3-9-19(10-4-1)22-16-14-21(15-17-22)13-7-8-18-23-20-11-5-2-6-12-20;5-3(6)1-2-4(7)8/h1-6,9-12H,7-8,13-18H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyGIANESRWNMFHCA-BTJKTKAUSA-N
XLogP3.38
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-(4-phenoxybutyl)-4-phenylpiperazine?
The IUPAC name of (Z)-but-2-enedioic acid;1-(4-phenoxybutyl)-4-phenylpiperazine (CID 54587067) is (Z)-but-2-enedioic acid;1-(4-phenoxybutyl)-4-phenylpiperazine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-(4-phenoxybutyl)-4-phenylpiperazine?
The canonical SMILES for (Z)-but-2-enedioic acid;1-(4-phenoxybutyl)-4-phenylpiperazine is O=C(O)/C=C\C(=O)O.c1ccc(OCCCCN2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of (Z)-but-2-enedioic acid;1-(4-phenoxybutyl)-4-phenylpiperazine?
The InChIKey is GIANESRWNMFHCA-BTJKTKAUSA-N. The full InChI is InChI=1S/C20H26N2O.C4H4O4/c1-3-9-19(10-4-1)22-16-14-21(15-17-22)13-7-8-18-23-20-11-5-2-6-12-20;5-3(6)1-2-4(7)8/h1-6,9-12H,7-8,13-18H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-(4-phenoxybutyl)-4-phenylpiperazine?
(Z)-but-2-enedioic acid;1-(4-phenoxybutyl)-4-phenylpiperazine has a molecular weight of 426.51 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-(4-phenoxybutyl)-4-phenylpiperazine is sourced from PubChem (CID 54587067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).