Methanone, (5-amino-2-butyl-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]-, ethanedioate (1:2)

C₃₂H₄₄N₂O₇CAS 500791-70-8568.71 g/mol

Open in Covalent MOL file

Carboxylic acid Ether Ketone Primary amine Tertiary amine

Properties

Molecular formula: C₃₂H₄₄N₂O₇
Molar mass: 568.71 g/mol
Exact mass: 568.3149 Da
logP: 6.42Crippen estimate
Polar surface area: 143.3 Å²
H-bond donors / acceptors: 3 / 7
Rotatable bonds: 16

Identifiers

CAS number

500791-70-8

SMILES

CCCCc1oc2ccc(N)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1.O=C(O)C(=O)O

InChIKey

VJVFIQVIPOMHOP-UHFFFAOYSA-N

InChI

InChI=1S/C30H42N2O3.C2H2O4/c1-4-7-11-28-29(26-22-24(31)14-17-27(26)35-28)30(33)23-12-15-25(16-13-23)34-21-10-20-32(18-8-5-2)19-9-6-3;3-1(4)2(5)6/h12-17,22H,4-11,18-21,31H2,1-3H3;(H,3,4)(H,5,6)

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Work with Methanone, (5-amino-2-butyl-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]-, ethanedioate (1:2)

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

2-Butyl-3-(4-(3-(dibutylamino)propoxy)benzoyl)-5-nitrobenzofuran141645-23-068 % similar Dronedarone141626-36-066 % similar Amiodarone1951-25-346 % similar 2-Butyl-3-(4-hydroxybenzoyl)benzofuran52490-15-046 % similar 2-(N-Butyl)-3-(4-hydroxybenzoyl)-5-nitrobenzofuran141645-16-146 % similar Amiodarone hydrochloride19774-82-445 % similar (2-Butyl-3-benzofuranyl)(4-hydroxy-3,5-diiodophenyl)methanone1951-26-441 % similar Dyclonine586-60-739 % similar

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

Elsewhere

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