chempirical

2-Butyl-3-[[2′-(cyano)biphenyl-4-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one

C25H27N3OCAS 138401-24-8385.51 g/mol

Open in Covalent MOL file
NONN
AmideAmidineLactamNitrile

Properties

Molecular formula
C25H27N3O
Molar mass
385.51 g/mol
Exact mass
385.2154 Da
Melting point
92–98 °C
logP
5.47Crippen estimate
Polar surface area
56.5 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
6

Identifiers

CAS number
138401-24-8
SMILES
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C#N)cc1
InChIKey
KWEQEHOPDHARIA-UHFFFAOYSA-N
InChI
InChI=1S/C25H27N3O/c1-2-3-10-23-27-25(15-6-7-16-25)24(29)28(23)18-19-11-13-20(14-12-19)22-9-5-4-8-21(22)17-26/h4-5,8-9,11-14H,2-3,6-7,10,15-16,18H2,1H3

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Names and synonyms

4 names
  • [1,1′-Biphenyl]-2-carbonitrile, 4′-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-
  • 1,3-Diazaspiro[4.4]nonane, [1,1′-biphenyl]-2-carbonitrile deriv.
  • 4′-[(2-Butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl][1,1′-biphenyl]-2-carbonitrile
  • 2-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzonitrile

Work with 2-Butyl-3-[[2′-(cyano)biphenyl-4-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one

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

Irbesartan138402-11-666 % similar 2-Butyl-3-[[2′-[1-(triphenylmethyl)-1H-tetrazol-5-yl][1,1′-biphenyl]-4-yl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one138402-10-562 % similar 4-(Bromomethyl)-2′-cyanobiphenyl114772-54-237 % similar N-[(2′-Cyano[1,1′-biphenyl]-4-yl)methyl]-L-valine methyl ester137863-89-935 % similar 2-Cyano-4′-methylbiphenyl114772-53-134 % similar N-[(2′-Cyano[1,1′-biphenyl]-4-yl)methyl]-L-valine methyl ester hydrochloride (1:1)482577-59-334 % similar Ethyl 2-[[(2′-cyano[1,1′-biphenyl]-4-yl)methyl]amino]-3-nitrobenzoate136285-67-132 % similar 4′-Butyl-4-cyanobiphenyl52709-83-831 % similar

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

Elsewhere

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