2-[1-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-methyl-2-oxidanylidene-pyrrolidin-3-yl]ethanoic acid hydrate

Systemtic Name: 2-[1-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-methyl-2-oxidanylidene-pyrrolidin-3-yl]ethanoic acid hydrate Openeye Name: 2-[1-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-methyl-2-oxo-pyrrolidin-3-yl]acetic acid hydrate CAS Name: 2-[1-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-methyl-2-oxo-3-pyrrolidinyl]acetic acid hydrate IUPAC Name: 2-[1-[[4-(4-carbamimidoylphenyl)phenoxy]methyl]-3-methyl-2-oxopyrrolidin-3-yl]acetic acid hydrate Traditional Name: 2-[1-[[4-(4-amidinophenyl)phenoxy]methyl]-2-keto-3-methyl-pyrrolidin-3-yl]acetic acid hydrate Formula: C21H25N3O5 MolecularWeight: 399.4403

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CCN(C1=O)COC2=CC=C(C=C2)C3=CC=C(C=C3)C(=N)N)CC(=O)O.O

Isomeric SMILES

CC1(CCN(C1=O)COC2=CC=C(C=C2)C3=CC=C(C=C3)C(=N)N)CC(=O)O.O

InChI

InChI=1S/C21H23N3O4.H2O/c1-21(12-18(25)26)10-11-24(20(21)27)13-28-17-8-6-15(7-9-17)14-2-4-16(5-3-14)19(22)23;/h2-9H,10-13H2,1H3,(H3,22,23)(H,25,26);1H2