25162947 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 46 47 48 49 50 51 52 53 54 55 56 57 58 35 17 8 8 8 7 7 6 6 6 6 6 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 1 1 1 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 15 15 15 16 16 16 17 17 18 18 19 19 20 20 22 23 23 23 24 24 24 25 25 26 26 27 27 28 29 29 30 28 58 14 23 14 21 11 12 15 21 25 50 9 10 13 14 11 31 32 12 33 34 35 36 37 38 17 18 16 39 40 21 41 42 19 43 20 44 22 45 22 46 47 24 48 49 51 52 53 26 27 28 54 29 55 30 30 56 57 1 1 1 1 2 2 1 1 1 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 1 1 1 1 2 1 1 1 2 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 46 47 48 49 50 51 52 53 54 55 56 57 58 3.1559 0 5.12 6.2937 6.62 6.62 4.888 6.62 7.486 5.754 7.486 5.754 7.386 6.12 6.62 5.754 8.3257 7.2124 9.0918 7.9784 5.754 8.9181 4.62 3.62 4.888 4.0219 5.754 4.0219 5.754 4.888 8.0966 7.6981 5.5419 5.1434 7.6981 8.0966 5.1434 5.5419 6.832 7.2306 5.5419 5.1434 8.4334 6.6298 9.6744 7.8708 9.3931 5.2026 4.5123 4.351 3.62 3 3.62 3.485 6.2909 6.2909 4.888 1 0.62 5.5005 9.486 10.4708 3.62 6.62 3.62 8.62 8.12 8.12 7.12 7.12 9.2628 9.486 5.62 5.12 8.9208 10.2476 9.5636 10.8904 4.12 10.5484 10.3521 10.3521 2.62 2.12 2.12 1.12 1.12 0.62 8.0123 8.7026 8.7026 8.0123 6.5374 7.2277 7.2277 6.5374 5.0374 5.7277 5.7026 5.0123 8.3102 10.4596 9.3515 11.501 10.9469 10.5641 10.9626 3.93 10.9721 10.3521 9.732 2.43 2.43 0.81 0 5.5005 8 8 8 8 8 8 8 8 8 8 8 8 13 13 17 18 19 20 25 25 26 27 28 29 17 18 19 20 22 22 26 27 28 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 542 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30000410000000000000000000000000000000003C6080000000000000014000001E0050000001AE08E1980632C883C00400880225D258008200002102040888010864A808203AC0D59186200864D401C8CA17BCC8E08F80000000010000000000000002000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 1-[3-(3-bromoanilino)-3-oxo-propyl]-4-phenyl-piperidine-4-carboxylate;hydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[3-(3-bromoanilino)-3-oxopropyl]-4-phenyl-4-piperidinecarboxylic acid ethyl ester;hydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 1-[3-(3-bromoanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate;hydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 1-[3-(3-bromoanilino)-3-oxopropyl]-4-phenylpiperidine-4-carboxylate;hydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 1-[3-[(3-bromophenyl)amino]-3-oxidanylidene-propyl]-4-phenyl-piperidine-4-carboxylate;hydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[3-(3-bromoanilino)-3-keto-propyl]-4-phenyl-isonipecotic acid ethyl ester;hydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H27BrN2O3.ClH/c1-2-29-22(28)23(18-7-4-3-5-8-18)12-15-26(16-13-23)14-11-21(27)25-20-10-6-9-19(24)17-20;/h3-10,17H,2,11-16H2,1H3,(H,25,27);1H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KIXAZGZXBDFELC-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 494.09718 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H28BrClN2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1(CCN(CC1)CCC(=O)NC2=CC(=CC=C2)Br)C3=CC=CC=C3.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1(CCN(CC1)CCC(=O)NC2=CC(=CC=C2)Br)C3=CC=CC=C3.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 58.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 494.09718 30 0 0 0 0 0 0 0 2 -1