Basic information
- CAS
96064-46-9- Standard SMILES
CCOC(=O)C(CC)(C(=O)NCCN1CCCCCC1)c1ccccc1- InChIKey
ODOFRNAMDGQWDQ-UHFFFAOYSA-N- Molecular formula
- C21H32N2O3
- Average molar mass
- 360.5 g/mol
- Monoisotopic mass
- 360.24129289
Names & identifiers
- Preferred name
- Malonamic acid, 2-ethyl-N-(2-(hexahydro-1H-azepin-1-yl)ethyl)-2-phenyl-, ethyl ester
- IUPAC
- ethyl 2-[2-(azepan-1-yl)ethylcarbamoyl]-2-phenylbutanoate
- English name
- N-[2-(Hexahydro-1H-azepin-1-yl)ethyl]phenylethylmalonamidic acid ethyl ester
- Molecular formula
- C21H32N2O3
- Molecular weight
- 360.5
Names & synonyms
BR 83BRN 13546242-Ethyl-N-(2-(hexahydro-1H-azepin-1-yl)ethyl)-2-phenyl-malonamic acid ethyl ester96064-46-95-20-04-00042 (Beilstein Handbook Reference)Malonamic acid, 2-ethyl-N-(2-(hexahydro-1H-azepin-1-yl)ethyl)-2-phenyl-, ethyl esterRefChem:351816SCHEMBL29398075DTXSID80914676N-[2-(Azepan-1-yl)ethyl]-2-(ethoxycarbonyl)-2-phenylbutanimidic acidBR-83N-(2-azepan-1-yl-ethyl)-2-ethyl-2-phenyl-malonamic acid ethyl ester
Show more names
N-[2-(Hexahydro-1H-azepin-1-yl)ethyl]phenylethylmalonamidic acid ethyl esterBenzeneacetic acid, α-ethyl-α-[[[2-(hexahydro-1H-azepin-1-yl)ethyl]amino]carbonyl]-, ethyl ester
Database identifiers
- CAS
96064-46-9
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 58.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 9
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 441
Physicochemical properties
- Boiling point
- 533.8 · 533.8±50.0 °C(Predicted)
- Density
- 1.062 · 1.062±0.06 g/cm3(Predicted)
- pka
- 13.88 · 13.88±0.46(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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