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28P

Summary
Name:N-[3-(4-benzylphenoxy)propyl]-N-methyl-beta-alanine
Formula:C20 H25 N O3
Formal charge:0
Formula weight:327.417 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04N-[3-(4-benzylphenoxy)propyl]-N-methyl-beta-alanine
OpenEye OEToolkits1.5.03-[methyl-[3-[4-(phenylmethyl)phenoxy]propyl]amino]propanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)CCN(C)CCCOc1ccc(cc1)Cc2ccccc2
SMILES_CANONICALCACTVS3.341CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(O)=O
SMILESCACTVS3.341CN(CCCOc1ccc(Cc2ccccc2)cc1)CCC(O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0C[N@@](CCCOc1ccc(cc1)Cc2ccccc2)CCC(=O)O
SMILESOpenEye OEToolkits1.5.0CN(CCCOc1ccc(cc1)Cc2ccccc2)CCC(=O)O
InChIInChI1.03InChI=1S/C20H25NO3/c1-21(14-12-20(22)23)13-5-15-24-19-10-8-18(9-11-19)16-17-6-3-2-4-7-17/h2-4,6-11H,5,12-16H2,1H3,(H,22,23)
InChIKeyInChI1.03HSXNVULMYZGNGF-UHFFFAOYSA-N

218853

PDB entries from 2024-04-24

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