16792802 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 7 9 9 10 10 11 12 12 13 14 15 15 16 16 17 17 18 8 7 8 23 11 17 12 32 33 6 8 19 20 9 10 11 21 22 13 24 14 25 15 13 14 26 27 16 28 18 29 18 30 31 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4.5981 3.732 5.4641 2.866 2.866 2.866 4.5981 3.732 3.732 2 4.5981 2.866 3.732 2 3.732 3.732 5.4641 4.5981 2.654 2.2554 4.8101 5.2087 3.1951 4.269 1.4631 4.269 1.4631 3.1951 3.1951 6.001 4.5981 2.3291 3.403 -0.345 1.155 3.155 -4.345 -0.345 -1.345 1.655 0.155 -1.845 -1.845 2.655 -3.345 -2.845 -2.845 3.155 4.155 4.155 4.655 0.2376 -0.4527 1.0724 1.7627 1.465 -1.535 -1.535 -3.155 -3.155 2.845 4.465 4.465 5.275 -4.655 -4.655 8 8 8 8 8 8 8 8 8 8 8 8 3 3 6 6 9 10 11 12 12 15 16 17 11 17 9 10 13 14 15 13 14 16 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 262 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07320000000000000000000000000000000000000003C400000000000000001C000001E00100000000C08C19E043CC092C81000A8033577540082802031022008D8A13864980860F2C09591942008609600C8C8071888808E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-aminophenyl)-N-(2-pyridylmethyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-aminophenyl)-N-(2-pyridinylmethyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-aminophenyl)-<I>N</I>-(pyridin-2-ylmethyl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-aminophenyl)-N-(pyridin-2-ylmethyl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-aminophenyl)-N-(pyridin-2-ylmethyl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-aminophenyl)-N-(2-pyridylmethyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H15N3O/c15-12-6-4-11(5-7-12)9-14(18)17-10-13-3-1-2-8-16-13/h1-8H,9-10,15H2,(H,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SMCLPYWPNCAWRP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 241.121512110 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H15N3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 241.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=NC(=C1)CNC(=O)CC2=CC=C(C=C2)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=NC(=C1)CNC(=O)CC2=CC=C(C=C2)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 68 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 241.121512110 18 0 0 0 0 0 0 0 1 -1