Sc-396658

C₂₇H₂₈N₂O₃CAS 924416-43-3428.53 g/mol

Open in Covalent MOL file

Amide Ether Ketone Tertiary amine

Properties

Molecular formula: C₂₇H₂₈N₂O₃
Molar mass: 428.53 g/mol
Exact mass: 428.2100 Da
logP: 4.08Crippen estimate
Polar surface area: 58.6 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 8

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H400 Very toxic to aquatic life97.4% of notifiers
H410 Very toxic to aquatic life with long lasting effects97.4% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P273, P301+P317, P330, P391, P501

Identifiers

CAS number

924416-43-3

SMILES

C1CN(CCC1NC(=O)COC2=CC=C(C=C2)C(=O)C3=CC=CC=C3)CC4=CC=CC=C4

InChIKey

SHHUPGSHGSNPDB-UHFFFAOYSA-N

InChI

InChI=1S/C27H28N2O3/c30-26(28-24-15-17-29(18-16-24)19-21-7-3-1-4-8-21)20-32-25-13-11-23(12-14-25)27(31)22-9-5-2-6-10-22/h1-14,24H,15-20H2,(H,28,30)

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Names and synonyms

1 names

AdipoRon

Work with Sc-396658

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

4-Ibp155798-08-650 % similar 4-Benzyloxybenzophenone54589-41-249 % similar Isrib548470-11-748 % similar Methyl 1-benzylpiperidine-4-carboxylate10315-06-744 % similar Omnipol BP515136-48-844 % similar 1-Benzyl-3-acetamidopyrrolidine28506-01-643 % similar Ethyl 1-(phenylmethyl)-4-piperidinecarboxylate24228-40-842 % similar 1-Benzyl-4-(phenylamino)piperidine1155-56-241 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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