64240343 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 17 8 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 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 8 7 8 10 5 9 24 6 8 19 7 20 21 22 23 12 13 25 11 14 15 16 26 27 28 29 30 31 17 32 18 33 34 35 36 18 37 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 5 4 6 8 19 3 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 3.732 5.4921 3.732 4.8198 4.232 3.232 2.923 4.5411 4.4131 3.732 2.866 5.0009 3.4186 4.5981 2.866 2 4.5981 3.732 4.8444 3.2969 2.6256 2.3566 2.613 5.4364 4.0487 5.5025 5.3653 4.4993 3.4834 2.802 3.3538 5.135 2.3291 2.31 1.4631 1.69 5.135 -4.0352 0.2436 -0.0352 2.3126 1.5036 1.5036 0.5526 0.5526 3.2262 -1.0352 -1.5352 4.0352 3.3307 -1.5352 -2.5352 -1.0352 -2.5352 -3.0352 1.4066 2.1202 1.6325 0.8048 0.0156 2.2478 2.7246 3.6708 4.5368 4.3996 3.9473 3.3955 2.7141 -1.2252 -2.8452 -0.4983 -0.7252 -1.5722 -2.8452 3 8 8 8 8 8 8 5 10 10 11 14 15 17 4 11 14 15 17 18 18 0 Compound Canonicalized 5 2012.05.21 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 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0732000040000000000000000000000000160000000300000000000000000010000001E02100000000C2AC1982432C083C00000880225525000820000210700088881886688086032C1D3B1942008609600C8C8071480000E00004020000200000000804000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-chloro-2-methyl-phenyl)-3-(isopropylamino)pyrrolidin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-chloro-2-methylphenyl)-3-(propan-2-ylamino)-2-pyrrolidinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-chloro-2-methylphenyl)-3-(propan-2-ylamino)pyrrolidin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-chloro-2-methylphenyl)-3-(propan-2-ylamino)pyrrolidin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-chloranyl-2-methyl-phenyl)-3-(propan-2-ylamino)pyrrolidin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-chloro-2-methyl-phenyl)-3-(isopropylamino)-2-pyrrolidone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H19ClN2O/c1-9(2)16-12-6-7-17(14(12)18)13-5-4-11(15)8-10(13)3/h4-5,8-9,12,16H,6-7H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UTTOOVWVKNENLS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.1185909 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H19ClN2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.76 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(=C1)Cl)N2CCC(C2=O)NC(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(=C1)Cl)N2CCC(C2=O)NC(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 32.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 266.1185909 18 1 0 1 0 0 0 0 1 -1