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Benzamide, 4-amino-5-bromo-N-(8-(cyclohexylmethyl)-8-azabicyclo(3.2.1)oct-3-yl)-2-methoxy-, exo-, (Z)-2-butenedioate, hydrate (5:5:4)

HCID 6447484
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Basic information

CAS
76352-03-9
Standard SMILES
COc1cc(N)c(Br)cc1C(=O)NC1CC2CCC(C1)N2CC1CCCCC1.O=C(O)/C=C/C(=O)O
InChIKey
SQPNNLHCMJWEGU-QWPPTRGESA-N
Molecular formula
C26H36BrN3O6
Average molar mass
566.5 g/mol
Monoisotopic mass
565.17875

Names & identifiers

Preferred name
Benzamide, 4-amino-5-bromo-N-(8-(cyclohexylmethyl)-8-azabicyclo(3.2.1)oct-3-yl)-2-methoxy-, exo-, (Z)-2-butenedioate, hydrate (5:5:4)
IUPAC
4-amino-5-bromo-N-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-methoxybenzamide;(E)-but-2-enedioic acid
English name
4-amino-5-bromo-N-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]oct-3-yl]-2 -methoxy-benzamide, but-2-enedioic acid
Molecular formula
C22H32BrN3O2.C4H4O4
Molecular weight
566.49

Names & synonyms

76352-03-9Benzamide, 4-amino-5-bromo-N-(8-(cyclohexylmethyl)-8-azabicyclo(3.2.1)oct-3-yl)-2-methoxy-, exo-, (Z)-2-butenedioate, hydrate (5:5:4)RefChem:10779844-amino-5-bromo-N-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]oct-3-yl]-2 -methoxy-benzamide, but-2-enedioic acid

Database identifiers

CAS
76352-03-9
PubChem CID
6447484

Properties

Computed structural properties

Topological polar surface area
142 Ų
Hydrogen bond donors
4
Hydrogen bond acceptors
8
Rotatable bonds
7
Heavy atoms
36
Formal charge
0
Complexity
647

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