chempirical

Ethyl 2-[[(2′-cyano[1,1′-biphenyl]-4-yl)methyl]amino]-3-nitrobenzoate

C23H19N3O4CAS 136285-67-1401.42 g/mol

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OON+OO−HNN
EsterNitrileNitroSecondary amine

Properties

Molecular formula
C23H19N3O4
Molar mass
401.42 g/mol
Exact mass
401.1376 Da
logP
4.92Crippen estimate
Polar surface area
105.3 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
7

Identifiers

CAS number
136285-67-1
SMILES
CCOC(=O)c1cccc([N+](=O)[O-])c1NCc1ccc(-c2ccccc2C#N)cc1
InChIKey
CHPMKOFPDCKNBG-UHFFFAOYSA-N
InChI
InChI=1S/C23H19N3O4/c1-2-30-23(27)20-8-5-9-21(26(28)29)22(20)25-15-16-10-12-17(13-11-16)19-7-4-3-6-18(19)14-24/h3-13,25H,2,15H2,1H3

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Names and synonyms

2 names
  • Benzoic acid, 2-[[(2′-cyano[1,1′-biphenyl]-4-yl)methyl]amino]-3-nitro-, ethyl ester
  • Ethyl 2-[N-[(2′-cyanobiphenyl-4-yl)methyl]amino]-3-nitrobenzoate

Work with Ethyl 2-[[(2′-cyano[1,1′-biphenyl]-4-yl)methyl]amino]-3-nitrobenzoate

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

Ethyl o-nitrobenzoate610-34-453 % similar Methyl 1-[(2′-cyano[1,1′-biphenyl]-4-yl)methyl]-2-ethoxy-1H-benzimidazole-7-carboxylate139481-44-042 % similar Ethyl 7-nitroindole-2-carboxylate6960-46-940 % similar Ethyl 4-chloro-3-nitrobenzoate16588-16-239 % similar N-[(2′-Cyano[1,1′-biphenyl]-4-yl)methyl]-L-valine methyl ester137863-89-939 % similar 2-Nitrobenzonitrile612-24-838 % similar Ethyl m-nitrobenzoate618-98-438 % similar 3-Nitrophthalonitrile51762-67-538 % similar

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

Elsewhere

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