Compound: trimebutine
SMILES: O=C(OCC(N(C)C)(c1ccccc1)CC)c2cc(OC)c(OC)c(c2)OC
InChIKey: LORDFXWUHHSAQU-UHFFFAOYSA-N
Synonyms: trimebutine, 39133-31-8, 2-(Dimethylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate, Trimebutina, Trimebutinum, QZ1OJ92E5R, 2-Dimethylamino-2-phenylbutyl 3,4,5-trimethoxybenzoat, DTXSID4023707, Transacalm, Modulon, (+-)-Trimebutine, Maleate, Trimebutine, RefChem:389346, Maleate Salt, Trimebutine, Salt, Trimebutine Maleate, DTXCID503707, A03AA05, TM906, 254-309-2, Benzoic acid, 3,4,5-trimethoxy-, 2-(dimethylamino)-2-phenylbutyl ester, [2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate, 3,4,5-Trimethoxybenzoic acid 2-(dimethylamino)-2-phenylbutyl ester, MFCD00133873, Trimebutine (INN), TRIMEBUTINE [INN], 58997-89-0, Trimebutino, Trimebutine base, MLS001401430, Trimebutinum [INN-Latin], Trimebutino [INN-Spanish], .beta.-(Dimethylamino)-.beta.-ethylphenethyl alcohol 3,4,5-trimethoxybenzoate (ester), 58997-90-3, Trimebutine [INN:BAN:DCF], C22H29NO5, SMR000471622, EINECS 254-309-2, UNII-QZ1OJ92E5R, Spabucol, Cerekinon;, Digerent;, Mebutin;, 3,4,5-TRIMETHOXYBENZOIC ACID 2-[DIMETHYLAMINO]-2-PHENYLBUTYL ESTER, Trimebutine; 3,4,5-Trimethoxybenzoic acid 2-(dimethylamino)-2-phenylbutyl ester; (+/-)-Trimebutine; BRL-9476, Trimebutine (Standard), TRIMEBUTINE [MI], (+)-TRIMEBUTINE, (-)-TRIMEBUTINE, SCHEMBL25705, TRIMEBUTINE [WHO-DD], CHEMBL190044, orb1310170, Trimebutine, analytical standard, BDBM83417, CHEBI:94458, cid_5388977, HY-B0380R, HMS3651M10, HMS3715B08, HMS3884D05, HMS5080E08, ALBB-038606, HY-B0380, BBL028253, EBC-26895, STK624973, AKOS005557702, Benzoic acid,3,4,5-trimethoxy-, 2-(dimethylamino)-2-phenylbutyl ester, CCG-221203, DB09089, KS-5233, SB18897, beta-(Dimethylamino)-beta-ethylphenethyl alcohol 3,4,5-trimethoxybenzoate (ester), NCGC00018269-02, AC-18004, ST075206, SY052547, SBI-0207059.P001, DB-017528, DB-291966, NS00030522, S2085, SW197522-2, T3049, D08639, D92653, AB00513736_18, AB00513736_19, EN300-18531315, Q2569888, BRD-A92630576-001-02-0, BRD-A92630576-050-24-1, 2-(Dimethylamino)-2-phenylbutyl3,4,5-trimethoxybenzoate, [2-(dimethylamino)-2-phenyl-butyl] 3,4,5-trimethoxybenzoate, [2-(dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoateEE, 2-(Dimethylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate #, 2-(dimethylamino)-2-phenylbutyl 3,4,5-tris(methyloxy)benzoate, 2-(Dimethylamino)-2-phenylbutyl(-)-3,4,5-trimethoxybenzoate, (.+/-.)-2-(Dimethylamino)-2-phenylbutyl 3,4,5-trimethoxybenzoate, 3,4,5-trimethoxybenzoic acid [2-(dimethylamino)-2-phenylbutyl] ester, (Z)-but-2-enedioic acid;[2-(dimethylamino)-2-phenyl-butyl] 3,4,5-trimethoxybenzoate, BENZOIC ACID, 3,4,5-TRIMETHOXY-, 2-(DIMETHYLAMINO)-2-PHENYLBUTYL ESTER, (+)-, BENZOIC ACID, 3,4,5-TRIMETHOXY-, 2-(DIMETHYLAMINO)-2-PHENYLBUTYL ESTER, (-)-, Benzoic acid, 3,4,5-trimethoxy-, 2-(dimethylamino)-2-phenylbutyl ester, (.+/-.)-, maleic acid;3,4,5-trimethoxybenzoic acid [2-(dimethylamino)-2-phenyl-butyl] ester, ( inverted exclamation markA)-Trimebutine; Triton; 3,4,5-Trimethoxybenzoic Acid 2-(Dimethylamino)-2-phenylbutyl Ester, (Z)-2-butenedioic acid;3,4,5-trimethoxybenzoic acid [2-(dimethylamino)-2-phenylbutyl] ester
Theoretical properties:
molecular_formula: C22H29NO5
molecular_weight: 387.5 g/mol
exact_mass: 387.20457303 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 10
heavy_atom_count: 28
topological_polar_surface_area: 57.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 78-82
solubility: Insoluble
Descriptions:
pubchem: 3,4,5-trimethoxybenzoic acid [2-(dimethylamino)-2-phenylbutyl] ester is a trihydroxybenzoic acid.
chembl: TRIMEBUTINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Trimebutine is a drug with antimuscarinic and very weak mu opioid agonist effects. It is used for the treatment of irritable bowel syndrome and other gastrointestinal disorders. It is sometimes combined with simethicone as a combination drug. Trimebutine is formulated as a tablet or granules for oral suspension.