Ethyl 5-(bis(2-hydroxyethyl)amino)-1-methyl-1H-benzimidazole-2-butanoate

C₁₈H₂₇N₃O₄CAS 3543-74-6349.43 g/mol

Open in Covalent MOL file

Alcohol Ester Tertiary amine

Properties

Molecular formula: C₁₈H₂₇N₃O₄
Molar mass: 349.43 g/mol
Exact mass: 349.2002 Da
logP: 1.25Crippen estimate
Polar surface area: 87.8 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 10

Hazards

Danger

H301 Toxic if swallowed13.3% of notifiers
H302 Harmful if swallowed80% of notifiers
H312 Harmful in contact with skin66.7% of notifiers
H332 Harmful if inhaled66.7% of notifiers
H340 May cause genetic defects66.7% of notifiers
H341 Suspected of causing genetic defects13.3% of notifiers
H351 Suspected of causing cancer86.7% of notifiers
H360 May damage fertility or the unborn child80% of notifiers

Aggregated from 15 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P317, P318, P321, P330, P362+P364, P405, P501

Identifiers

CAS number

3543-74-6

SMILES

CCOC(=O)CCCC1=NC2=C(N1C)C=CC(=C2)N(CCO)CCO

InChIKey

SJYOJVBTSZGDQH-UHFFFAOYSA-N

InChI

InChI=1S/C18H27N3O4/c1-3-25-18(24)6-4-5-17-19-15-13-14(7-8-16(15)20(17)2)21(9-11-22)10-12-23/h7-8,13,22-23H,3-6,9-12H2,1-2H3

Weigh it out

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

Names and synonyms

1 names

5-[Bis(2-hydroxyethyl)amino]-1-methyl-1H-benzimidazole-2-butanoic acid ethyl ester

Work with Ethyl 5-(bis(2-hydroxyethyl)amino)-1-methyl-1H-benzimidazole-2-butanoate

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

Ethyl 5-amino-1-methyl-1H-benzimidazole-2-butanoate3543-73-565 % similar Bendamustine16506-27-758 % similar Bendamustine hydrochloride3543-75-755 % similar Ethyl 3-(((2-(((4-cyanophenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)pyridin-2-ylamino)propionate211915-84-340 % similar Ethyl 4-hydroxybutanoate999-10-040 % similar Ethyl 6-hydroxyhexanoate5299-60-539 % similar Ethyl 4-(4-cyanophenyl)butanoate131379-33-438 % similar Dabigatran ethyl ester429658-95-738 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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