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C₃₀H₃₃ClN₄O₂CAS 336113-53-2517.07 g/mol

Open in Covalent MOL file

Amide Aryl halide Primary amine

Properties

Molecular formula: C₃₀H₃₃ClN₄O₂
Molar mass: 517.07 g/mol
Exact mass: 516.2292 Da
logP: 5.59Crippen estimate
Polar surface area: 81.2 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 9
Stereocentres: Rin SMILES atom order

Hazards

Danger

H300+H330 Fatal if swallowed or if inhaled100% of notifiers
H300 Fatal if swallowed100% of notifiers
H330 Fatal if inhaled100% of notifiers
H341 Suspected of causing genetic defects100% of notifiers

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

Precautionary statements

P203, P260, P264, P270, P271, P280, P284, P301+P316, P304+P340, P316, P318, P320, P321, P330, P403+P233, P405, P501

Identifiers

CAS number

336113-53-2

SMILES

CC1=CC=C(C=C1)C(=O)N(CCCN)[C@@H](C2=NC3=C(C=CC(=C3)Cl)C(=O)N2CC4=CC=CC=C4)C(C)C

InChIKey

QJZRFPJCWMNVAV-HHHXNRCGSA-N

InChI

InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1

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Similar compounds

N-Benzyl-4-chloro-N-cyclohexylbenzamide945714-67-033 % similar Suvorexant1030377-33-331 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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