Repaglinide

C₂₇H₃₆N₂O₄CAS 135062-02-1452.60 g/mol

Open in Covalent MOL file

Carboxylic acid Ether Tertiary amine

Properties

Molecular formula: C₂₇H₃₆N₂O₄
Molar mass: 452.60 g/mol
Exact mass: 452.2675 Da
Melting point: 132 °C
pKa: 3.75
logP: 6.06Crippen estimate
Polar surface area: 82.4 Å²
H-bond donors / acceptors: 2 / 4
Rotatable bonds: 10
Stereocentres: Sin SMILES atom order

Hazards

Warning

H361 Suspected of damaging fertility or the unborn child96.7% of notifiers
H362 May cause harm to breast-fed children98.3% of notifiers
H412 Harmful to aquatic life with long lasting effects93.3% of notifiers

Aggregated from 60 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P263, P264, P270, P273, P280, P318, P405, P501

Identifiers

CAS number

135062-02-1

SMILES

CCOc1cc(CC(O)=N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O

InChIKey

FAEKWTJYAYMJKF-QHCPKHFHSA-N

InChI

InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1

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Names and synonyms

16 names · show all

Benzoic acid, 2-ethoxy-4-[2-[[(1S)-3-methyl-1-[2-(1-piperidinyl)phenyl]butyl]amino]-2-oxoethyl]-
Benzoic acid, 2-ethoxy-4-[2-[[3-methyl-1-[2-(1-piperidinyl)phenyl]butyl]amino]-2-oxoethyl]-, (S)-
2-Ethoxy-4-[2-[[(1S)-3-methyl-1-[2-(1-piperidinyl)phenyl]butyl]amino]-2-oxoethyl]benzoic acid
AG-EE 623ZW
Prandin
NovoNorm
(S)-(+)-2-Ethoxy-4-[[[N-[1-(2-piperidinophenyl)-3-methylbutyl]amino]carbonyl]methyl]benzoic acid
AGEE 623
Novolon
Eurepa
(S)-(+)-Repaglinide
GlucoNorm
Europa 0.5
Europa 1
(S)-2-Ethoxy-4-[2-[[3-methyl-1-[2-(piperidin-1-yl)phenyl]butyl]amino]-2-oxoethyl]benzoic acid
Enyglid

Work with Repaglinide

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-Ethoxybenzoic acid134-11-239 % similar (αS)-α-(2-Methylpropyl)-2-(1-piperidinyl)benzenemethanamine147769-93-539 % similar L-Glutamic acid, N-acetyl-, compd. with (αS)-α-(2-methylpropyl)-2-(1-piperidinyl)benzenemethanamine (1:1)219921-94-538 % similar 2-Ethoxy-4-nitrobenzoic acid2486-66-036 % similar 3-Ethoxy-4-(ethoxycarbonyl)benzeneacetic acid99469-99-536 % similar 2-Morpholinobenzoic acid42106-48-934 % similar 3,4-Diethoxybenzeneacetic acid38464-04-933 % similar 3-Ethoxy-4-hydroxybenzeneacetic acid80018-50-432 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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