chempirical

Emedastine difumarate

C21H30N4O5CAS 87233-62-3418.49 g/mol

Open in Covalent MOL file
ONNNNOHOOOH
AlkeneCarboxylic acidEtherTertiary amine

Properties

Molecular formula
C21H30N4O5
Molar mass
418.49 g/mol
Exact mass
418.2216 Da
Melting point
148–151 °C
logP
1.93Crippen estimate
Polar surface area
108.1 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
7
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
87233-62-3
SMILES
CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21.O=C(O)/C=C/C(=O)O
InChIKey
FGFODSDYSQTNOS-WLHGVMLRSA-N
InChI
InChI=1S/C17H26N4O.C4H4O4/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20;5-3(6)1-2-4(7)8/h4-5,7-8H,3,6,9-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names
  • 1H-Benzimidazole, 1-(2-ethoxyethyl)-2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)-, (2E)-2-butenedioate (1:2)
  • 1H-Benzimidazole, 1-(2-ethoxyethyl)-2-(hexahydro-4-methyl-1H-1,4-diazepin-1-yl)-, (E)-2-butenedioate (1:2)
  • 1H-1,4-Diazepine, 1H-benzimidazole deriv.
  • KB 2413
  • LY 188695
  • KG 2413
  • AL 3432A
  • Rapimine
  • Emadine

Work with Emedastine difumarate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Emedastine87233-61-279 % similar Bilastine202189-78-440 % similar 2H-Benzimidazol-2-one, 5-chloro-1-[1-[3-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl]-4-piperidinyl]-1,3-dihydro-, (2Z)-2-butenedioate99497-03-740 % similar 1-(2-Ethoxy-ethyl)-2-piperidin-4-yl-1H-benzimidazole110963-63-839 % similar 3-(2-Ethoxyphenyl)-2-propenoic acid69038-81-933 % similar Azatadine maleate3978-86-732 % similar Pyrilamine maleate59-33-632 % similar Ketotifen fumarate34580-14-831 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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