62921155 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 34 35 36 37 38 39 40 8 8 7 7 7 6 6 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 1 1 1 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 15 15 15 16 17 18 18 19 20 20 21 6 7 14 14 16 33 16 21 20 39 40 10 11 22 9 12 9 13 14 23 24 25 26 27 28 29 17 30 17 31 18 20 21 19 32 19 34 35 36 37 38 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 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 34 35 36 37 38 39 40 2.866 3.732 5.4641 4.5981 6.3301 2.866 3.732 4.5981 3.732 2 3.732 4.5981 5.4641 4.5981 5.4641 5.4641 5.4641 6.3301 6.3301 5.4641 4.5981 3.403 3.1951 1.69 1.4631 2.31 3.422 4.269 4.042 4.5981 6.001 6.001 6.001 6.8671 6.8671 5.252 4.8535 4.0611 6.3301 6.8671 -3.56 -0.06 -0.06 1.44 4.44 -4.56 -3.06 -1.56 -2.06 -5.06 -5.06 -3.56 -2.06 -0.56 2.94 0.94 -3.06 2.44 1.44 3.94 2.44 -4.25 -1.75 -4.5231 -5.37 -5.5969 -5.5969 -5.37 -4.5231 -4.18 -1.75 -3.37 -0.37 2.75 1.13 4.5226 3.8323 2.75 5.06 4.13 8 8 8 8 8 8 8 8 8 8 8 8 4 4 7 7 8 8 12 13 15 15 16 18 16 21 9 12 9 13 17 17 18 21 19 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 336 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30000000000000000000000000000000000000003C400000000000000001C000001E00100000000C14E19A063FB692C81400A8023377740082882935222009D8A13E6CD88C26F2C4FD9B863928ECD513C8E9A7BAC8108E00000100000000000000020000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[5-(aminomethyl)-2-pyridyl]-3-isopropoxy-benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[5-(aminomethyl)-2-pyridinyl]-3-propan-2-yloxybenzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[5-(aminomethyl)pyridin-2-yl]-3-propan-2-yloxybenzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[5-(aminomethyl)pyridin-2-yl]-3-propan-2-yloxybenzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[5-(aminomethyl)pyridin-2-yl]-3-propan-2-yloxy-benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[5-(aminomethyl)-2-pyridyl]-3-isopropoxy-benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H19N3O2/c1-11(2)21-14-5-3-4-13(8-14)16(20)19-15-7-6-12(9-17)10-18-15/h3-8,10-11H,9,17H2,1-2H3,(H,18,19,20) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NLBDSVDWRWTGJA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 285.147726857 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H19N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 285.34 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)OC1=CC=CC(=C1)C(=O)NC2=NC=C(C=C2)CN SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)OC1=CC=CC(=C1)C(=O)NC2=NC=C(C=C2)CN Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 77.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 285.147726857 21 0 0 0 0 0 0 0 1 -1