Basic information
- CAS
331713-77-0- Standard SMILES
COc1ccccc1CNC(=O)CC(C)=O- InChIKey
DPAZAAMOYPROLF-UHFFFAOYSA-N- Molecular formula
- C12H15NO3
- Average molar mass
- 221.25 g/mol
- Monoisotopic mass
- 221.10519334
Names & identifiers
- Preferred name
- N-(2-methoxybenzyl)-3-oxobutanamide
- IUPAC
- N-[(2-methoxyphenyl)methyl]-3-oxobutanamide
- English name
- N-(2-methoxybenzyl)-3-oxobutanamide
- Molecular formula
- C12H15NO3
- Molecular weight
- 221.25
Names & synonyms
N-(2-methoxybenzyl)-3-oxobutanamide331713-77-0N-[(2-methoxyphenyl)methyl]-3-oxobutanamideMFCD00844470CBMicro_048271CHEMBL4960929SCHEMBL25189340DTXSID20354890AKOS000166015SB79935BS-37938BIM-0048199.P001
Show more names
UKRORGSYN-BB BBV-055530Butanamide, N-[(2-methoxyphenyl)methyl]-3-oxo-N-(2-methoxybenzyl)-3-oxobutanamide(SALTDATA: FREE)
DB-265695CS-0362114ST51169360N-[(2-methoxyphenyl)methyl]-3-oxo-butanamideAG-670/09241026F314009
Database identifiers
- CAS
331713-77-0- PubChem CID
- 786102
- DTXSID
DTXSID20354890- ChEMBL
CHEMBL4960929
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 55.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 253
Physicochemical properties
- Boiling point
- 423.1 · 423.1±35.0 °C(Predicted)
- Density
- 1.112 · 1.112±0.06 g/cm3(Predicted)
- pka
- 11.58 · 11.58±0.46(Predicted)
Chemistry & industry
Suppliers1 total
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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