3-(benzotriazol-1-yl)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]propanamide
Basic information
- CAS
5595-78-8- Standard SMILES
O=C(CCn1nnc2ccccc21)NN=Cc1ccccc1OCc1cccc(Br)c1- InChIKey
RJYFLPHOIKSJDU-UHFFFAOYSA-N- Molecular formula
- C23H20BrN5O2
- Average molar mass
- 478.3 g/mol
- Monoisotopic mass
- 477.08004
Names & identifiers
- Preferred name
- 3-(benzotriazol-1-yl)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]propanamide
- IUPAC
- 3-(benzotriazol-1-yl)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]propanamide
- English name
- (3β,8β,13β,14α,17β,18α,21β)-D:C-Friedo-B':A'-neogammacer-9(11)-en-3-ol acetate
- Molecular formula
- C32H52O2
- Molecular weight
- 468.77
Names & synonyms
3-(benzotriazol-1-yl)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]propanamide5595-78-8(3beta,8beta,13beta,14alpha,17beta,18alpha,21beta)-D3-benzotriazol-1-yl-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]propanamideDTXSID404095933-(1H-1,2,3-Benzotriazol-1-yl)-N'-({2-[(3-bromophenyl)methoxy]phenyl}methylidene)propanehydrazide3-(1H-benzotriazol-1-yl)-N'-({2-[(3-bromophenyl)methoxy]phenyl}methylidene)propanehydrazideIsoarborinol acetate(8β,13β,14α,17β,18α,21β)-D:C-Friedo-B':A'-neogammacera-9(11)-ene-3β-ol acetate(8β,13β,14α,17β,18α,21β)-D:C-Friedo-B':A'-neogammacer-9(11)-en-3β-ol 3-acetate(3β,8β,13β,14α,17β,18α,21β)-D:C-Friedo-B':A'-neogammacer-9(11)-en-3-ol acetateA'-Neo-26,28-dinorgammacer-9(11)-en-3-ol, 13,17-dimethyl-, acetate, (3β,21β)- (9CI)
Database identifiers
- CAS
5595-78-8- PubChem CID
- 5202202
- DTXSID
DTXSID40409593
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 81.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 607
Physicochemical properties
- Boiling point
- 507.6 · 507.6±39.0 °C(Predicted)
- Density
- 1.02 · 1.02±0.1 g/cm3(Predicted)
- Melting point
- 296 · 296-298 °C
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