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120040-29-1 | 2,5-Piperazinedione, 1-methyl-6-[(2,4,5-trimethoxy-3-methylphenyl)methylene]-, (Z)- (9CI)
CAS No: 120040-29-1 Catalog No: AG000Q5X MDL No:
Product Description
Catalog Number:
AG000Q5X
Chemical Name:
2,5-Piperazinedione, 1-methyl-6-[(2,4,5-trimethoxy-3-methylphenyl)methylene]-, (Z)- (9CI)
CAS Number:
120040-29-1
Molecular Formula:
C16H20N2O5
Molecular Weight:
320.3404
IUPAC Name:
1-methyl-6-[(2,4,5-trimethoxy-3-methylphenyl)methyl]piperazine-2,5-dione
InChI:
InChI=1S/C16H22N2O5/c1-9-14(22-4)10(7-12(21-3)15(9)23-5)6-11-16(20)17-8-13(19)18(11)2/h7,11H,6,8H2,1-5H3,(H,17,20)
InChI Key:
NZYIYVRUIKGXFK-UHFFFAOYSA-N
SMILES:
COc1c(/C=C\2/C(=O)NCC(=O)N2C)cc(c(c1C)OC)OC
Properties
Complexity:
444
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
322.153g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
322.361g/mol
Monoisotopic Mass:
322.153g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
77.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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