[2-(4-benzyl-2-phenylpiperazin-1-yl)phenyl]methanol;(E)-but-2-enedioic acid

C28H30N2O5 — CID 23205906

IUPAC[2-(4-benzyl-2-phenylpiperazin-1-yl)phenyl]methanol;(E)-but-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)O.OCc1ccccc1N1CCN(Cc2ccccc2)CC1c1ccccc1
InChIInChI=1S/C24H26N2O.C4H4O4/c27-19-22-13-7-8-14-23(22)26-16-15-25(17-20-9-3-1-4-10-20)18-24(26)21-11-5-2-6-12-21;5-3(6)1-2-4(7)8/h1-14,24,27H,15-19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHYFOSAAZPUVJAQ-WLHGVMLRSA-N
MW474.56 g/mol
LogP3.95
Rot. Bonds7

About [2-(4-benzyl-2-phenylpiperazin-1-yl)phenyl]methanol;(E)-but-2-enedioic acid

[2-(4-benzyl-2-phenylpiperazin-1-yl)phenyl]methanol;(E)-but-2-enedioic acid (PubChem CID 23205906) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is [2-(4-benzyl-2-phenylpiperazin-1-yl)phenyl]methanol;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name[2-(4-benzyl-2-phenylpiperazin-1-yl)phenyl]methanol;(E)-but-2-enedioic acid
PubChem CID23205906
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name[2-(4-benzyl-2-phenylpiperazin-1-yl)phenyl]methanol;(E)-but-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)O.OCc1ccccc1N1CCN(Cc2ccccc2)CC1c1ccccc1
InChIInChI=1S/C24H26N2O.C4H4O4/c27-19-22-13-7-8-14-23(22)26-16-15-25(17-20-9-3-1-4-10-20)18-24(26)21-11-5-2-6-12-21;5-3(6)1-2-4(7)8/h1-14,24,27H,15-19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHYFOSAAZPUVJAQ-WLHGVMLRSA-N
XLogP3.95
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-benzylpiperazin-1-yl)phenyl]methanol
CID 2741998
1-benzyl-4-[(2-benzylphenyl)methyl]piperazine;(Z)-but-2-enedioic acid
CID 20840171
[4-[[3-(4-chlorophenyl)-4-(2,4-dichlorophenyl)piperazin-1-yl]methyl]phenyl]methanol
CID 89446386
1-benzyl-4-[3-(4-chlorophenyl)-3-phenylpropyl]piperazine;bis((Z)-but-2-enedioic acid)
CID 6436573
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-chlorophenyl)pyrrolidin-2-one;but-2-enedioic acid
CID 70359716
(3R,4S)-4-(aminomethyl)-1-benzylpyrrolidin-3-ol;(Z)-but-2-enedioic acid
CID 70563777
2-(4-chlorophenyl)-4-[[2-[(4-chlorophenyl)methyl]phenyl]methyl]-1-(2,4-dichlorophenyl)piperazine
CID 89446711
(2R)-4-benzyl-2-phenyl-1-prop-2-enylpiperazine;dihydrochloride
CID 68577108
4-benzyl-2-phenyl-1-prop-2-enylpiperazine;dihydrochloride
CID 68577111
3-benzyl-6-[(2-chlorophenyl)methyl]-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepine
CID 67001454
(4aS,5R)-N-benzyl-3-[(4-chlorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118665
1-benzyl-3-phenylpiperidine-4-carboxylic acid
CID 3345807

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzyl-2-phenylpiperazin-1-yl)phenyl]methanol;(E)-but-2-enedioic acid?
The IUPAC name of [2-(4-benzyl-2-phenylpiperazin-1-yl)phenyl]methanol;(E)-but-2-enedioic acid (CID 23205906) is [2-(4-benzyl-2-phenylpiperazin-1-yl)phenyl]methanol;(E)-but-2-enedioic acid.
What is the SMILES notation for [2-(4-benzyl-2-phenylpiperazin-1-yl)phenyl]methanol;(E)-but-2-enedioic acid?
The canonical SMILES for [2-(4-benzyl-2-phenylpiperazin-1-yl)phenyl]methanol;(E)-but-2-enedioic acid is O=C(O)/C=C/C(=O)O.OCc1ccccc1N1CCN(Cc2ccccc2)CC1c1ccccc1.
What is the InChIKey of [2-(4-benzyl-2-phenylpiperazin-1-yl)phenyl]methanol;(E)-but-2-enedioic acid?
The InChIKey is HYFOSAAZPUVJAQ-WLHGVMLRSA-N. The full InChI is InChI=1S/C24H26N2O.C4H4O4/c27-19-22-13-7-8-14-23(22)26-16-15-25(17-20-9-3-1-4-10-20)18-24(26)21-11-5-2-6-12-21;5-3(6)1-2-4(7)8/h1-14,24,27H,15-19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of [2-(4-benzyl-2-phenylpiperazin-1-yl)phenyl]methanol;(E)-but-2-enedioic acid?
[2-(4-benzyl-2-phenylpiperazin-1-yl)phenyl]methanol;(E)-but-2-enedioic acid has a molecular weight of 474.56 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzyl-2-phenylpiperazin-1-yl)phenyl]methanol;(E)-but-2-enedioic acid is sourced from PubChem (CID 23205906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).