(2S)-N-(2,6-dimethylphenyl)-2-[4-(furan-2-ylmethyl)piperazin-1-ium-1-yl]propanamide

Systemtic Name: (2S)-N-(2,6-dimethylphenyl)-2-[4-(furan-2-ylmethyl)piperazin-1-ium-1-yl]propanamide Openeye Name: (2S)-N-(2,6-dimethylphenyl)-2-[4-(2-furylmethyl)piperazin-1-ium-1-yl]propanamide CAS Name: (2S)-N-(2,6-dimethylphenyl)-2-[4-(2-furanylmethyl)-1-piperazin-1-iumyl]propanamide IUPAC Name: (2S)-N-(2,6-dimethylphenyl)-2-[4-(furan-2-ylmethyl)piperazin-1-ium-1-yl]propanamide Traditional Name: (2S)-N-(2,6-dimethylphenyl)-2-[4-(2-furfuryl)piperazin-1-ium-1-yl]propionamide Formula: C20H28N3O2+ MolecularWeight: 342.45522

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)C)NC(=O)C(C)[NH+]2CCN(CC2)CC3=CC=CO3

Isomeric SMILES

CC1=C(C(=CC=C1)C)NC(=O)[C@H](C)[NH+]2CCN(CC2)CC3=CC=CO3

InChI

InChI=1S/C20H27N3O2/c1-15-6-4-7-16(2)19(15)21-20(24)17(3)23-11-9-22(10-12-23)14-18-8-5-13-25-18/h4-8,13,17H,9-12,14H2,1-3H3,(H,21,24)/p+1/t17-/m0/s1