benzyl cetraxate (Q27101936)

4-[3-(Benzyloxy)-3-oxopropyl]phenyl trans-4-(aminomethyl)cyclohexanecarboxylate (English)

5 October 2016

chemical formula

C₂₄H₂₉NO₄

0 references

canonical SMILES

C1=CC=C(C=C1)COC(CCC2=CC=C(C=C2)OC(C3(CCC(CC3)(CN)[H])[H])=O)=O

1 reference

benzyl cetraxate (English)

5 October 2016

isomeric SMILES

C1=CC=C(C=C1)COC(CCC2=CC=C(C=C2)OC([C@]3(CC[C@@](CC3)(CN)[H])[H])=O)=O

1 reference

benzyl cetraxate (English)

InChI=1S/C24H29NO4/c25-16-19-6-11-21(12-7-19)24(27)29-22-13-8-18(9-14-22)10-15-23(26)28-17-20-4-2-1-3-5-20/h1-5,8-9,13-14,19,21H,6-7,10-12,15-17,25H2/t19-,21-

5 October 2016

Identifiers

InChI

1 reference

benzyl cetraxate (English)

LPWHBGUXJFSETQ-XUTJKUGGSA-N

5 October 2016

InChIKey

2 references

benzyl cetraxate (English)

CAS (formerly Chemical Abstracts Service)

5 October 2016

stated in

ChEBI release 2020-09-01

CAS Registry Number

83544-74-5

1 reference

stated in

25 January 2022

1 reference

4-[3-(Benzyloxy)-3-oxopropyl]phenyl trans-4-(aminomethyl)cyclohexanecarboxylate (English)

5 October 2016

Reaxys registry number

2789690

1 reference

benzyl cetraxate (English)

5 October 2016

ChEBI ID

16487

mapping relation type

2 references

benzyl cetraxate (English)