Basic information
- CAS
300669-68-5- Standard SMILES
O=C(N/C(C(=O)N1CCCCC1)=C(/Cl)c1ccccc1)c1ccccc1- InChIKey
FGCZYICKZZNEEU-UHFFFAOYSA-N- Molecular formula
- C21H21ClN2O2
- Average molar mass
- 368.9 g/mol
- Monoisotopic mass
- 368.1291556
Overview
a phenylpropenamide derivative; structure in first source
Names & identifiers
- Preferred name
- AT 61
- IUPAC
- N-[(E)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]benzamide
- English name
- AT 61
- Molecular formula
- C21H21ClN2O2
- Molecular weight
- 368.86
Names & synonyms
At 61300669-68-5AT-61AT61 cpdRefChem:115391Benzamide, N-(2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl)-N-[(E)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]benzamideN-(1-(Bromophenylmethylene)-2-oxo-2-piperidylethyl)benzamideAt61N-[1-(Bromophenylmethylene)-2-oxo-2-piperidylethyl]benzamideBenzamide, N-[2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl]-CHEMBL88198
Show more names
SCHEMBL7080581LS-14861DB-198998N-[(E)-2-chloro-2-phenyl-1-(piperidine-1-carbonyl)vinyl]benzamideN-[(1e)-2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl]benzamide(E)-N-(1-chloro-3-oxo-1-phenyl-3-(piperidin-1-yl)prop-1-en-2-yl)benzamide211363-59-6
Database identifiers
- CAS
300669-68-5- PubChem CID
- 3000232
- ChEMBL
CHEMBL88198- Nikkaji
- J1.030.738D、J1.431.900J
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 49.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 528
Physicochemical properties
- Boiling point
- 597.547 · 597.547±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.242 · 1.242±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- -196 °C · -196°C
- pka
- 9.606 · 9.606±0.46(predicted)
Chemistry & industry
Suppliers5 total
上海梅凯科技有限公司021-68689288 15300790979 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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