2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide

C26H28N2O2 — CID 23544127

IUPAC2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide
SMILESO=C(NCC/C=C/c1ccccc1)c1ccccc1CNCCc1ccc(O)cc1
InChIInChI=1S/C26H28N2O2/c29-24-15-13-22(14-16-24)17-19-27-20-23-11-4-5-12-25(23)26(30)28-18-7-6-10-21-8-2-1-3-9-21/h1-6,8-16,27,29H,7,17-20H2,(H,28,30)/b10-6+
InChIKeyJNTKRACVKGTMSU-UXBLZVDNSA-N
MW400.52 g/mol
LogP4.56
Rot. Bonds10

About 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide

2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide (PubChem CID 23544127) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide.

Molecular Properties

Compound Name2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide
PubChem CID23544127
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide
SMILESO=C(NCC/C=C/c1ccccc1)c1ccccc1CNCCc1ccc(O)cc1
InChIInChI=1S/C26H28N2O2/c29-24-15-13-22(14-16-24)17-19-27-20-23-11-4-5-12-25(23)26(30)28-18-7-6-10-21-8-2-1-3-9-21/h1-6,8-16,27,29H,7,17-20H2,(H,28,30)/b10-6+
InChIKeyJNTKRACVKGTMSU-UXBLZVDNSA-N
XLogP4.56
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide?
The IUPAC name of 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide (CID 23544127) is 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide.
What is the SMILES notation for 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide?
The canonical SMILES for 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide is O=C(NCC/C=C/c1ccccc1)c1ccccc1CNCCc1ccc(O)cc1.
What is the InChIKey of 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide?
The InChIKey is JNTKRACVKGTMSU-UXBLZVDNSA-N. The full InChI is InChI=1S/C26H28N2O2/c29-24-15-13-22(14-16-24)17-19-27-20-23-11-4-5-12-25(23)26(30)28-18-7-6-10-21-8-2-1-3-9-21/h1-6,8-16,27,29H,7,17-20H2,(H,28,30)/b10-6+.
What are the key properties of 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide?
2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide has a molecular weight of 400.52 g/mol, XLogP of 4.56, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide is sourced from PubChem (CID 23544127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).