3-[[butyl-[(1-ethanimidoylpiperidin-4-yl)methyl]amino]methyl]-5-(3-carbamimidoylphenyl)benzoic acid

Systemtic Name: 3-[[butyl-[(1-ethanimidoylpiperidin-4-yl)methyl]amino]methyl]-5-(3-carbamimidoylphenyl)benzoic acid Openeye Name: 3-[[butyl-[(1-ethanimidoyl-4-piperidyl)methyl]amino]methyl]-5-(3-carbamimidoylphenyl)benzoic acid CAS Name: 3-[[butyl-[[1-(1-iminoethyl)-4-piperidinyl]methyl]amino]methyl]-5-(3-carbamimidoylphenyl)benzoic acid IUPAC Name: 3-[[butyl-[(1-ethanimidoylpiperidin-4-yl)methyl]amino]methyl]-5-(3-carbamimidoylphenyl)benzoic acid Traditional Name: 3-[[(1-acetimidoyl-4-piperidyl)methyl-butyl-amino]methyl]-5-(3-amidinophenyl)benzoic acid Formula: C27H37N5O2 MolecularWeight: 463.61498

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN(CC1CCN(CC1)C(=N)C)CC2=CC(=CC(=C2)C(=O)O)C3=CC(=CC=C3)C(=N)N

Isomeric SMILES

CCCCN(CC1CCN(CC1)C(=N)C)CC2=CC(=CC(=C2)C(=O)O)C3=CC(=CC=C3)C(=N)N

InChI

InChI=1S/C27H37N5O2/c1-3-4-10-31(17-20-8-11-32(12-9-20)19(2)28)18-21-13-24(16-25(14-21)27(33)34)22-6-5-7-23(15-22)26(29)30/h5-7,13-16,20,28H,3-4,8-12,17-18H2,1-2H3,(H3,29,30)(H,33,34)