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N-(4-bromophenyl)-2-[4-(2-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}ethyl)piperazin-1-yl]acetamide

N-(4-bromophenyl)-2-[4-(2-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}ethyl)piperazin-1-yl]acetamide

Formula: C23H31BrN4O3

SMILES: CC1(C)CC(=O)C(=CNCCN2CCN(CC(=O)NC3=CC=C(Br)C=C3)CC2)C(=O)C1

IUPAC: N-(4-bromophenyl)-2-[4-(2-{[(4,4-dimethyl-2,6-dioxocyclohexylidene)methyl]amino}ethyl)piperazin-1-yl]acetamide

InChI: InChI=1S/C23H31BrN4O3/c1-23(2)13-20(29)19(21(30)14-23)15-25-7-8-27-9-11-28(12-10-27)16-22(31)26-18-5-3-17(24)4-6-18/h3-6,15,25H,7-14,16H2,1-2H3,(H,26,31)

Composition: C (56.21%), H (6.36%), Br (16.26%), N (11.40%), O (9.77%)

Molar Mass: 491.43

Atom Count: 62

Heavy Atom Count: 31

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 490.157954
Formal Charge 0
FSP3 0.52
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 6
Hydrogen Bond Donor Count 2
InChIKey ZQQGSEVYNCGSPH-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 126.81
Topological Polar Surface Area 81.75
Polarizability 48.22
Ring Count 3
Rotatable Bond Count 7

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C23H31BrN4O3 $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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