2-[(4-carbamimidoylphenyl)amino]-2-[3-ethynyl-5-(pyrrolidin-1-ylmethyl)phenyl]ethanoic acid

Systemtic Name: 2-[(4-carbamimidoylphenyl)amino]-2-[3-ethynyl-5-(pyrrolidin-1-ylmethyl)phenyl]ethanoic acid Openeye Name: 2-(4-carbamimidoylanilino)-2-[3-ethynyl-5-(pyrrolidin-1-ylmethyl)phenyl]acetic acid CAS Name: 2-(4-carbamimidoylanilino)-2-[3-ethynyl-5-(1-pyrrolidinylmethyl)phenyl]acetic acid IUPAC Name: 2-(4-carbamimidoylanilino)-2-[3-ethynyl-5-(pyrrolidin-1-ylmethyl)phenyl]acetic acid Traditional Name: 2-(4-amidinoanilino)-2-[3-ethynyl-5-(pyrrolidinomethyl)phenyl]acetic acid Formula: C22H24N4O2 MolecularWeight: 376.45156

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Descriptors Computed from Structure

Canonical SMILES:

C#CC1=CC(=CC(=C1)C(C(=O)O)NC2=CC=C(C=C2)C(=N)N)CN3CCCC3

Isomeric SMILES

C#CC1=CC(=CC(=C1)C(C(=O)O)NC2=CC=C(C=C2)C(=N)N)CN3CCCC3

InChI

InChI=1S/C22H24N4O2/c1-2-15-11-16(14-26-9-3-4-10-26)13-18(12-15)20(22(27)28)25-19-7-5-17(6-8-19)21(23)24/h1,5-8,11-13,20,25H,3-4,9-10,14H2,(H3,23,24)(H,27,28)