benzoic acid; N-methyl-4-[[(3S)-3-oxidanylpyrrolidin-2-yl]-phenethyl-amino]-N-propyl-benzamide; hydrate

Systemtic Name: benzoic acid; N-methyl-4-[[(3S)-3-oxidanylpyrrolidin-2-yl]-phenethyl-amino]-N-propyl-benzamide; hydrate Openeye Name: benzoic acid; 4-[[(3S)-3-hydroxypyrrolidin-2-yl]-phenethyl-amino]-N-methyl-N-propyl-benzamide; hydrate CAS Name: benzoic acid; 4-[[(3S)-3-hydroxy-2-pyrrolidinyl]-phenethylamino]-N-methyl-N-propylbenzamide; hydrate IUPAC Name: benzoic acid; 4-[[(3S)-3-hydroxypyrrolidin-2-yl]-phenethylamino]-N-methyl-N-propylbenzamide; hydrate Traditional Name: benzoic acid; 4-[[(3S)-3-hydroxypyrrolidin-2-yl]-phenethyl-amino]-N-methyl-N-propyl-benzamide; hydrate Formula: C30H39N3O5 MolecularWeight: 521.64776

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Descriptors Computed from Structure

Canonical SMILES:

CCCN(C)C(=O)C1=CC=C(C=C1)N(CCC2=CC=CC=C2)C3C(CCN3)O.C1=CC=C(C=C1)C(=O)O.O

Isomeric SMILES

CCCN(C)C(=O)C1=CC=C(C=C1)N(CCC2=CC=CC=C2)C3[C@H](CCN3)O.C1=CC=C(C=C1)C(=O)O.O

InChI

InChI=1S/C23H31N3O2.C7H6O2.H2O/c1-3-16-25(2)23(28)19-9-11-20(12-10-19)26(22-21(27)13-15-24-22)17-14-18-7-5-4-6-8-18;8-7(9)6-4-2-1-3-5-6;/h4-12,21-22,24,27H,3,13-17H2,1-2H3;1-5H,(H,8,9);1H2/t21-,22?;;/m0../s1