but-2-enedioic acid;1-phenyl-4-[(3-phenylphenyl)methyl]piperazine

C27H28N2O4 — CID 70248909

IUPACbut-2-enedioic acid;1-phenyl-4-[(3-phenylphenyl)methyl]piperazine
SMILESO=C(O)C=CC(=O)O.c1ccc(-c2cccc(CN3CCN(c4ccccc4)CC3)c2)cc1
InChIInChI=1S/C23H24N2.C4H4O4/c1-3-9-21(10-4-1)22-11-7-8-20(18-22)19-24-14-16-25(17-15-24)23-12-5-2-6-13-23;5-3(6)1-2-4(7)8/h1-13,18H,14-17,19H2;1-2H,(H,5,6)(H,7,8)
InChIKeySSKYEQJVJQUOHV-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.39
Rot. Bonds6

About but-2-enedioic acid;1-phenyl-4-[(3-phenylphenyl)methyl]piperazine

but-2-enedioic acid;1-phenyl-4-[(3-phenylphenyl)methyl]piperazine (PubChem CID 70248909) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is but-2-enedioic acid;1-phenyl-4-[(3-phenylphenyl)methyl]piperazine.

Molecular Properties

Compound Namebut-2-enedioic acid;1-phenyl-4-[(3-phenylphenyl)methyl]piperazine
PubChem CID70248909
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Namebut-2-enedioic acid;1-phenyl-4-[(3-phenylphenyl)methyl]piperazine
SMILESO=C(O)C=CC(=O)O.c1ccc(-c2cccc(CN3CCN(c4ccccc4)CC3)c2)cc1
InChIInChI=1S/C23H24N2.C4H4O4/c1-3-9-21(10-4-1)22-11-7-8-20(18-22)19-24-14-16-25(17-15-24)23-12-5-2-6-13-23;5-3(6)1-2-4(7)8/h1-13,18H,14-17,19H2;1-2H,(H,5,6)(H,7,8)
InChIKeySSKYEQJVJQUOHV-UHFFFAOYSA-N
XLogP4.39
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze but-2-enedioic acid;1-phenyl-4-[(3-phenylphenyl)methyl]piperazine with MolForge

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

Launch Full Analysis

Related Compounds

(Z)-but-2-enedioic acid;2-[4-[[3-(3-methoxyphenyl)phenyl]methyl]piperazin-1-yl]pyrimidine
CID 70248111
1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9348757
3-[(4-phenylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 39160651
N,N-dimethyl-3-[(4-phenylpiperazin-1-yl)methyl]benzenesulfonamide
CID 27134749
4-[(4-phenylpiperazin-1-yl)methyl]benzene-1,2-diol
CID 118737764
4-[(3-phenylphenyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 75470875
3-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 3846774
(E)-N-hydroxy-3-[3-[(E)-3-oxo-3-[3-[(4-phenylpiperazin-1-yl)methyl]phenyl]prop-1-enyl]phenyl]prop-2-enamide
CID 25207493
1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-4-phenylpiperazine;oxalic acid
CID 17369760
1-benzyl-4-[(2-benzylphenyl)methyl]piperazine;(Z)-but-2-enedioic acid
CID 20840171
2-[4-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 44524890

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-phenyl-4-[(3-phenylphenyl)methyl]piperazine?
The IUPAC name of but-2-enedioic acid;1-phenyl-4-[(3-phenylphenyl)methyl]piperazine (CID 70248909) is but-2-enedioic acid;1-phenyl-4-[(3-phenylphenyl)methyl]piperazine.
What is the SMILES notation for but-2-enedioic acid;1-phenyl-4-[(3-phenylphenyl)methyl]piperazine?
The canonical SMILES for but-2-enedioic acid;1-phenyl-4-[(3-phenylphenyl)methyl]piperazine is O=C(O)C=CC(=O)O.c1ccc(-c2cccc(CN3CCN(c4ccccc4)CC3)c2)cc1.
What is the InChIKey of but-2-enedioic acid;1-phenyl-4-[(3-phenylphenyl)methyl]piperazine?
The InChIKey is SSKYEQJVJQUOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2.C4H4O4/c1-3-9-21(10-4-1)22-11-7-8-20(18-22)19-24-14-16-25(17-15-24)23-12-5-2-6-13-23;5-3(6)1-2-4(7)8/h1-13,18H,14-17,19H2;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-phenyl-4-[(3-phenylphenyl)methyl]piperazine?
but-2-enedioic acid;1-phenyl-4-[(3-phenylphenyl)methyl]piperazine has a molecular weight of 444.53 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-phenyl-4-[(3-phenylphenyl)methyl]piperazine is sourced from PubChem (CID 70248909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).