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[2-[(4-bromo-3-methylphenyl)amino]-2-oxoethyl]-[2-[(3,,4-diethoxyphen

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摘 要: [2-[(4-bromo-3-methylphenyl)amino]-2-oxoethyl]-[2-[(3,,4-diethoxyphenyl)amino]-2-oxoethyl]-methylazanium,Canonical SMILES: CCOC1=C(C=C(C=C1)NC(=O)C[NH+](C)CC(=O)NC2=CC(=C(C=C2)Br)C)OCC,InChI: InChI=1/C22H28BrN3O4/c1-5-29-19-10-8-17(12-20(19)30-6-2)2
[Synonyms]

[Structure]
 [2-[(4-bromo-3-methylphenyl)amino]-2-oxoethyl]-[2-[(3,,4-diethoxyphen

[ Properties Computed from Structure]
Molecular Weight479.38736 [g/mol]
Molecular FormulaC22H29BrN3O4+
H-Bond Donor3
H-Bond Acceptor4
Rotatable Bond Count10
Tautomer Count4
Exact Mass478.134144
MonoIsotopic Mass478.134144
Topological Polar Surface Area81.1
Heavy Atom Count30
Formal Charge1
Complexity551
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: [2-[(4-bromo-3-methylphenyl)amino]-2-oxoethyl]-[2-[(3,
4-diethoxyphenyl)amino]-2-oxoethyl]-methylazanium
Canonical SMILES: CCOC1=C(C=C(C=C1)NC(=O)C[NH+](C)CC(=O)NC2=CC(=C(C=C2)Br)C)OCC
InChI: InChI=1/C22H28BrN3O4/c1-5-29-19-10-8-17(12-20(19)30-6-2)25-22(28)14-26
(4)13-21(27)24-16-7-9-18(23)15(3)11-16/h7-12H,5-6,13-14H2,1-4H3,(H,24,
27)(H,25,28)/p+1/fC22H29BrN3O4/h24-26H/q+1

 
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