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Basic information
- CAS
54087-43-3- Standard SMILES
CCNCC(=O)Nc1ccc(C2NC(=O)C(C)(C)c3ccccc32)cc1- InChIKey
OBFDDLLWPWKRAH-UHFFFAOYSA-N- Molecular formula
- C21H25N3O2
- Average molar mass
- 351.4 g/mol
- Monoisotopic mass
- 351.19467705
Names & identifiers
- Preferred name
- Acetamide, 2-(ethylamino)-N-(4-(1,2,3,4-tetrahydro-4,4-dimethyl-3-oxo-1-isoquinolinyl)phenyl)-
- IUPAC
- N-[4-(4,4-dimethyl-3-oxo-1,2-dihydroisoquinolin-1-yl)phenyl]-2-(ethylamino)acetamide
- English name
- Acetamide,2-(ethylamino)-N-(4-(1,2,3,4-tetrahydro-4,4-dimethyl-3-oxo-1-isoquinolinyl)phenyl)-
- Molecular formula
- C21H25N3O2
- Molecular weight
- 351.44
Names & synonyms
54087-43-3Acetamide, 2-(ethylamino)-N-(4-(1,2,3,4-tetrahydro-4,4-dimethyl-3-oxo-1-isoquinolinyl)phenyl)-RefChem:1075262NSC306785BRN 0498021CHEMBL3277848SCHEMBL11843659NSC 306785NSC-3067852-(Ethylamino)-N-(4-(1,2,3,4-tetrahydro-4,4-dimethyl-3-oxo-1-isoquinolinyl)phenyl)acetamideDS-009483Acetamide,2-(ethylamino)-N-(4-(1,2,3,4-tetrahydro-4,4-dimethyl-3-oxo-1-isoquinolinyl)phenyl)-
Database identifiers
- CAS
54087-43-3- PubChem CID
- 100007
- ChEMBL
CHEMBL3277848
Properties
Computed structural propertiesFilling in
- XLogP
- 2.5
- Topological polar surface area
- 70.2 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 511
Physicochemical properties
- Melting point
- 152 °C · 152 °C(Solv: ethyl acetate (141-78-6))
- Boiling point
- 603.7 · 603.7±55.0 °C(Predicted)
- Density
- 1.147 · 1.147±0.06 g/cm3(Predicted)
- pka
- 14.9 · 14.90±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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