methyl 3-(3-carbamimidoylphenyl)-5-[(piperidin-4-ylmethylamino)methyl]benzoate hydrochloride

Systemtic Name: methyl 3-(3-carbamimidoylphenyl)-5-[(piperidin-4-ylmethylamino)methyl]benzoate hydrochloride Openeye Name: methyl 3-(3-carbamimidoylphenyl)-5-[(4-piperidylmethylamino)methyl]benzoate hydrochloride CAS Name: 3-(3-carbamimidoylphenyl)-5-[(4-piperidinylmethylamino)methyl]benzoic acid methyl ester hydrochloride IUPAC Name: methyl 3-(3-carbamimidoylphenyl)-5-[(piperidin-4-ylmethylamino)methyl]benzoate hydrochloride Traditional Name: 3-(3-amidinophenyl)-5-[(4-piperidylmethylamino)methyl]benzoic acid methyl ester hydrochloride Formula: C22H29ClN4O2 MolecularWeight: 416.94426

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)C2=CC(=CC=C2)C(=N)N)CNCC3CCNCC3.Cl

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)C2=CC(=CC=C2)C(=N)N)CNCC3CCNCC3.Cl

InChI

InChI=1S/C22H28N4O2.ClH/c1-28-22(27)20-10-16(14-26-13-15-5-7-25-8-6-15)9-19(12-20)17-3-2-4-18(11-17)21(23)24;/h2-4,9-12,15,25-26H,5-8,13-14H2,1H3,(H3,23,24);1H