70892592 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 41 42 43 44 45 8 7 7 7 6 6 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 1 1 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 10 10 10 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 18 19 19 20 20 21 22 9 9 11 33 8 18 34 21 22 6 7 23 24 8 25 26 9 27 28 29 30 12 13 14 15 16 17 31 32 15 35 16 36 37 38 19 20 39 40 41 21 42 22 43 44 45 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 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 41 42 43 44 45 6.3301 4.5981 7.1962 2 6.3301 6.3301 5.4641 7.1962 5.4641 4.5981 4.5981 4.5981 3.732 5.4641 3.732 5.4641 3.732 8.0622 2.866 3.732 2 2.866 6.5422 6.9407 6.1181 5.7196 5.252 4.8535 7.4082 7.8067 4.8101 5.2087 4.0611 6.6592 3.1951 6.001 3.1951 6.001 8.3722 8.5991 7.7522 2.866 4.269 1.4631 2.866 0.5 0.5 5 -5 2.5 3.5 2 4 1 -2.5 -0.5 -3.5 -2 -2 -1 -1 -4 5.5 -3.5 -5 -4 -5.5 1.9174 2.6077 4.0826 3.3923 2.5826 1.8923 3.4174 4.1077 -4.0826 -3.3923 0.81 5.31 -2.31 -2.31 -0.69 -0.69 4.9631 5.81 6.0369 -2.88 -5.31 -3.69 -6.12 8 8 8 8 8 8 8 8 8 8 8 8 4 4 10 10 11 11 13 14 17 17 19 20 21 22 13 14 15 16 15 16 19 20 21 22 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 308 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B20000000000000000000000000000000000000003C400000000000000001C000001E00100000000C08C19A043EC092C81000A8023577540082802031022008D8A1386498082072C09191842008609400C8C8071881C00E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(methylamino)-N-[4-(4-pyridylmethyl)phenyl]pentanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(methylamino)-N-[4-(pyridin-4-ylmethyl)phenyl]pentanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(methylamino)-<I>N</I>-[4-(pyridin-4-ylmethyl)phenyl]pentanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(methylamino)-N-[4-(pyridin-4-ylmethyl)phenyl]pentanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(methylamino)-N-[4-(pyridin-4-ylmethyl)phenyl]pentanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(methylamino)-N-[4-(4-pyridylmethyl)phenyl]valeramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H23N3O/c1-19-11-3-2-4-18(22)21-17-7-5-15(6-8-17)14-16-9-12-20-13-10-16/h5-10,12-13,19H,2-4,11,14H2,1H3,(H,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AUFNDAKKUOASCC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 297.184112366 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H23N3O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 297.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNCCCCC(=O)NC1=CC=C(C=C1)CC2=CC=NC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNCCCCC(=O)NC1=CC=C(C=C1)CC2=CC=NC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 54 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 297.184112366 22 0 0 0 0 0 0 0 1 -1