[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

C26H33N3O2 — CID 6038045

IUPAC[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESO=C(C1CCN(Cc2ccccc2O)CC1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C26H33N3O2/c30-25-11-5-4-10-24(25)21-28-15-12-23(13-16-28)26(31)29-19-17-27(18-20-29)14-6-9-22-7-2-1-3-8-22/h1-11,23,30H,12-21H2/b9-6+
InChIKeyRXYJXBLTXVQXPJ-RMKNXTFCSA-N
MW419.57 g/mol
LogP3.46
Rot. Bonds6

About [1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (PubChem CID 6038045) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is [1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
PubChem CID6038045
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESO=C(C1CCN(Cc2ccccc2O)CC1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C26H33N3O2/c30-25-11-5-4-10-24(25)21-28-15-12-23(13-16-28)26(31)29-19-17-27(18-20-29)14-6-9-22-7-2-1-3-8-22/h1-11,23,30H,12-21H2/b9-6+
InChIKeyRXYJXBLTXVQXPJ-RMKNXTFCSA-N
XLogP3.46
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

cyclobutyl-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone
CID 171335990
[1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 38115370
[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone;oxalic acid
CID 44828315
1-(3-phenylprop-2-enyl)pyrrolidine-3-carboxylic acid
CID 76985412
4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-propylcyclohexane-1-carboxamide
CID 109144322
[1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 43928402
[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 38150575
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
2-phenyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 2839064
1-(4-acetylpiperazin-1-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione
CID 108984484
1-methyl-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 110687297
(5S)-1-(2-phenylethyl)-5-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]piperidin-2-one
CID 25295167

Frequently Asked Questions

What is the IUPAC name of [1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The IUPAC name of [1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (CID 6038045) is [1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is O=C(C1CCN(Cc2ccccc2O)CC1)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of [1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The InChIKey is RXYJXBLTXVQXPJ-RMKNXTFCSA-N. The full InChI is InChI=1S/C26H33N3O2/c30-25-11-5-4-10-24(25)21-28-15-12-23(13-16-28)26(31)29-19-17-27(18-20-29)14-6-9-22-7-2-1-3-8-22/h1-11,23,30H,12-21H2/b9-6+.
What are the key properties of [1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone has a molecular weight of 419.57 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 6038045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).