chempirical

Leonurine

C14H21N3O5CAS 24697-74-3311.34 g/mol

Open in Covalent MOL file
OOOHNNHNH2OHO
EsterEtherGuanidinePhenol

Properties

Molecular formula
C14H21N3O5
Molar mass
311.34 g/mol
Exact mass
311.1481 Da
Melting point
238 °C
logP
0.83Crippen estimate
Polar surface area
126.9 Ų
H-bond donors / acceptors
4 / 6
Rotatable bonds
8

Identifiers

CAS number
24697-74-3
SMILES
COc1cc(C(=O)OCCCCNC(=N)N)cc(OC)c1O
InChIKey
WNGSUWLDMZFYNZ-UHFFFAOYSA-N
InChI
InChI=1S/C14H21N3O5/c1-20-10-7-9(8-11(21-2)12(10)18)13(19)22-6-4-3-5-17-14(15)16/h7-8,18H,3-6H2,1-2H3,(H4,15,16,17)

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Names and synonyms

10 names
  • Benzoic acid, 4-hydroxy-3,5-dimethoxy-, 4-[(aminoiminomethyl)amino]butyl ester
  • Benzoic acid, 4-hydroxy-3,5-dimethoxy-, ester with (4-hydroxybutyl)guanidine
  • Guanidine, (4-hydroxybutyl)-, 4-hydroxy-3,5-dimethoxybenzoate (ester)
  • Guanidine, (4-hydroxybutyl)-, 4-hydroxy-3,5-dimethoxybenzoate
  • 4-Hydroxy-3,5-dimethoxybenzoic acid δ-guanidinobutyl ester
  • Syringic acid δ-guanidinobutyl ester
  • [4-(4-Hydroxy-3,5-dimethoxybenzoyloxy)butyl]guanidine
  • 4-Guanidino-1-butanol syringate
  • Leonurin
  • SCM 198

Work with Leonurine

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

Methyl syringate884-35-548 % similar Dodecyl gallate1166-52-545 % similar Cetyl gallate5026-65-345 % similar Hexadecyl 3,5-di-tert-butyl-4-hydroxybenzoate67845-93-642 % similar 8-(N,N-Diethylamino)octyl 3,4,5-trimethoxybenzoate hydrochloride53464-72-541 % similar Acetosyringone2478-38-840 % similar 4-Hydroxy-3,5-dimethoxybenzamide3086-72-440 % similar Syringic acid530-57-440 % similar

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

Elsewhere

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