Home > Compound List > Compound details
951155-18-3 molecular structure
click picture or here to close

(2E)-N-{2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl}-3-phenylprop-2-enamide

ChemBase ID: 174289
Molecular Formular: C23H28N2O
Molecular Mass: 348.48122
Monoisotopic Mass: 348.22016353
SMILES and InChIs

SMILES:
N1(C(CCCC1)CCc1c(cccc1)NC(=O)/C=C/c1ccccc1)C
Canonical SMILES:
O=C(Nc1ccccc1CCC1CCCCN1C)/C=C/c1ccccc1
InChI:
InChI=1S/C23H28N2O/c1-25-18-8-7-12-21(25)16-15-20-11-5-6-13-22(20)24-23(26)17-14-19-9-3-2-4-10-19/h2-6,9-11,13-14,17,21H,7-8,12,15-16,18H2,1H3,(H,24,26)/b17-14+
InChIKey:
UXIPFQUBOVWAQW-SAPNQHFASA-N

Cite this record

CBID:174289 http://www.chembase.cn/molecule-174289.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-N-{2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl}-3-phenylprop-2-enamide
IUPAC Traditional name
(2E)-N-{2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl}-3-phenylprop-2-enamide
Synonyms
(2E)-N-[2-[2-(1-Methyl-2-piperidinyl)ethyl]phenyl]-3-phenyl-2-propenamide
CAS Number
951155-18-3
PubChem SID
164230199
PubChem CID
9928286

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M326360 external link Add to cart
PubChem 9928286 external link
Data Source Data ID Price
TRC
M326360 external link Add to cart Please log in.
Data Source Data ID
PubChem 9928286 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.655109  H Acceptors
H Donor LogD (pH = 5.5) 1.777016 
LogD (pH = 7.4) 3.082852  Log P 5.155148 
Molar Refractivity 111.0481 cm3 Polarizability 41.987263 Å3
Polar Surface Area 32.34 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M326360 external link
An intermediate in the preparation of cinnamylpyridinium arenesulfonate salts. The compound may be used as a 5-HT2 antagonist for treating 5-HT2-related diseases such as haemorrhoids, for example.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle