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ZINC03407100 [2-[(4-chloro-2-methoxy-5-methylphenyl)amino]-2-oxoethyl]

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摘 要:ZINC03407100 [2-[(4-chloro-2-methoxy-5-methylphenyl)amino]-2-oxoethyl]-[(2,,3-dimethoxyphenyl)methyl]-methylazanium,Canonical SMILES: CC1=CC(=C(C=C1Cl)OC)NC(=O)C[NH+](C)CC2=C(C(=CC=C2)OC)OC,InChI: InChI=1/C20H25ClN2O4/c1-13-9-16(18(26-4)10-15(13)21)2
[Synonyms]
ZINC03407100
[Structure]
ZINC03407100 [2-[(4-chloro-2-methoxy-5-methylphenyl)amino]-2-oxoethyl]

[ Properties Computed from Structure]
Molecular Weight393.88444 [g/mol]
Molecular FormulaC20H26ClN2O4+
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count8
Tautomer Count2
Exact Mass393.15811
MonoIsotopic Mass393.15811
Topological Polar Surface Area61.2
Heavy Atom Count27
Formal Charge1
Complexity467
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-chloro-2-methoxy-5-methylphenyl)amino]-2-oxoethyl]-[(2,
3-dimethoxyphenyl)methyl]-methylazanium
Canonical SMILES: CC1=CC(=C(C=C1Cl)OC)NC(=O)C[NH+](C)CC2=C(C(=CC=C2)OC)OC
InChI: InChI=1/C20H25ClN2O4/c1-13-9-16(18(26-4)10-15(13)21)22-19(24)12-23(2)11-
14-7-6-8-17(25-3)20(14)27-5/h6-10H,11-12H2,1-5H3,(H,22,
24)/p+1/fC20H26ClN2O4/h22-23H/q+1

 
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