4-(azepan-1-yl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
Basic information
- CAS
853702-42-8- Standard SMILES
Cc1cccc(NC(=O)CN(C)C(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)c1C- InChIKey
ROFHDXZHDKKDDA-UHFFFAOYSA-N- Molecular formula
- C24H30N4O4
- Average molar mass
- 438.5 g/mol
- Monoisotopic mass
- 438.22670545
Names & identifiers
- Preferred name
- 4-(azepan-1-yl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
- IUPAC
- 4-(azepan-1-yl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
Names & synonyms
4-(azepan-1-yl)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamideMLS002245677CHEMBL1713446DTXSID601322655HMS3082O07AKOS033998145853702-42-8SMR001309319Z27248378
Database identifiers
- CAS
853702-42-8- PubChem CID
- 4789262
- DTXSID
DTXSID601322655- ChEMBL
CHEMBL1713446
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 98.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 659
Experimental & physicochemical properties
Solubility11.4 [ug/mL] (The mean of the results at pH 7.4)
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Compound notes
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