chempirical

Benidipine hydrochloride

C28H32ClN3O6CAS 91599-74-5542.03 g/mol

Open in Covalent MOL file
OONHOONN+OO−HCl
AlkeneEsterNitroSecondary amineTertiary amine

Properties

Molecular formula
C28H32ClN3O6
Molar mass
542.03 g/mol
Exact mass
541.1980 Da
Melting point
199.4–200.4 °C
logP
4.63Crippen estimate
Polar surface area
111.0 Ų
H-bond donors / acceptors
1 / 8
Rotatable bonds
7
Stereocentres
S, Sin SMILES atom order

Identifiers

CAS number
91599-74-5
SMILES
COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1.Cl
InChIKey
KILKDKRQBYMKQX-QABSGUMLNA-N
InChI
InChI=1/C28H31N3O6.ClH/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20;/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3;1H/t23-,26-;/s2

Weigh it out

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

Names and synonyms

6 names
  • 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-methyl 5-[(3R)-1-(phenylmethyl)-3-piperidinyl] ester, hydrochloride (1:1), (4R)-rel-
  • 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl 1-(phenylmethyl)-3-piperidinyl ester, monohydrochloride, (R*,R*)-(±)-
  • 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, methyl (3R)-1-(phenylmethyl)-3-piperidinyl ester, monohydrochloride, (4R)-rel-
  • (±)-Benidipine hydrochloride
  • KW 3049
  • Coniel

Work with Benidipine hydrochloride

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

Benidipine105979-17-796 % similar Barnidipine hydrochloride104757-53-192 % similar Barnidipine104713-75-988 % similar Nicardipine hydrochloride54527-84-369 % similar Nicardipine55985-32-565 % similar Manidipine dihydrochloride89226-75-564 % similar Manidipine120092-68-460 % similar Manidipine89226-50-660 % similar

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

Elsewhere

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