ethanedioic acid; 3-phenyl-N-(phenylmethyl)-N-(3-piperidin-1-ylbutyl)-1,2-oxazol-5-amine; hydrate

Systemtic Name: ethanedioic acid; 3-phenyl-N-(phenylmethyl)-N-(3-piperidin-1-ylbutyl)-1,2-oxazol-5-amine; hydrate Openeye Name: N-benzyl-3-phenyl-N-[3-(1-piperidyl)butyl]isoxazol-5-amine; oxalic acid; hydrate CAS Name: oxalic acid; 3-phenyl-N-(phenylmethyl)-N-[3-(1-piperidinyl)butyl]-5-isoxazolamine; hydrate IUPAC Name: N-benzyl-3-phenyl-N-(3-piperidin-1-ylbutyl)-1,2-oxazol-5-amine; oxalic acid; hydrate Traditional Name: benzyl-(3-phenylisoxazol-5-yl)-(3-piperidinobutyl)amine; oxalic acid; hydrate Formula: C54H68N6O11 MolecularWeight: 977.15132

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCN(CC1=CC=CC=C1)C2=CC(=NO2)C3=CC=CC=C3)N4CCCCC4.CC(CCN(CC1=CC=CC=C1)C2=CC(=NO2)C3=CC=CC=C3)N4CCCCC4.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O.O

Isomeric SMILES

CC(CCN(CC1=CC=CC=C1)C2=CC(=NO2)C3=CC=CC=C3)N4CCCCC4.CC(CCN(CC1=CC=CC=C1)C2=CC(=NO2)C3=CC=CC=C3)N4CCCCC4.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O.O

InChI

InChI=1S/2C25H31N3O.2C2H2O4.H2O/c2*1-21(27-16-9-4-10-17-27)15-18-28(20-22-11-5-2-6-12-22)25-19-24(26-29-25)23-13-7-3-8-14-23;2*3-1(4)2(5)6;/h2*2-3,5-8,11-14,19,21H,4,9-10,15-18,20H2,1H3;2*(H,3,4)(H,5,6);1H2