Balicatib

C₂₃H₃₃N₅O₂CAS 354813-19-7411.55 g/mol

Open in Covalent MOL file

Amide Nitrile Tertiary amine

Properties

Molecular formula: C₂₃H₃₃N₅O₂
Molar mass: 411.55 g/mol
Exact mass: 411.2634 Da
logP: 2.29Crippen estimate
Polar surface area: 88.5 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 7

Hazards

Warning

H302 Harmful if swallowed100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number

354813-19-7

SMILES

CCCN1CCN(CC1)C2=CC=C(C=C2)C(=O)NC3(CCCCC3)C(=O)NCC#N

InChIKey

LLCRBOWRJOUJAE-UHFFFAOYSA-N

InChI

InChI=1S/C23H33N5O2/c1-2-14-27-15-17-28(18-16-27)20-8-6-19(7-9-20)21(29)26-23(10-4-3-5-11-23)22(30)25-13-12-24/h6-9H,2-5,10-11,13-18H2,1H3,(H,25,30)(H,26,29)

Weigh it out

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

Work with Balicatib

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

Momelotinib1056634-68-435 % similar 3-(Butylphenylamino)propanenitrile61852-40-234 % similar 4'-Piperidinoacetophenone10342-85-531 % similar 4-Piperidin-1-yl-benzoic acid22090-24-031 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook