60511319 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 59 8 8 8 7 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 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 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 15 15 15 16 16 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 28 28 29 29 30 18 19 14 17 10 11 12 7 17 42 13 14 46 8 9 31 10 32 33 11 34 35 36 37 38 39 14 40 41 15 16 43 18 44 45 19 20 21 47 48 22 23 49 24 26 25 50 25 51 27 28 52 29 53 30 54 55 56 57 30 58 59 1 1 2 2 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 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 13 6 15 16 43 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 4.666 6.3981 8.1301 6.3981 8.9962 4.666 8.1301 8.1301 7.2641 7.2641 6.3981 5.5321 4.666 5.5321 5.5321 3.8 8.9962 5.5321 3.8 2.9061 9.8622 2.9061 2 10.7282 2 9.8622 11.5942 10.7282 10.7282 11.5942 8.1301 8.3422 8.7407 7.6626 6.8656 6.8656 7.6626 6.186 5.7875 5.32 4.9215 9.5331 5.203 6.1426 5.7441 4.1291 5.7441 6.1426 2.9132 2.9132 1.4643 1.4643 9.3252 12.1312 10.1082 10.7282 11.3482 10.7282 12.1312 -4.7327 -1.7327 3.2673 0.2673 1.7673 -1.7327 1.2673 0.2673 1.7673 -0.2327 1.2673 -0.2327 -2.7327 -1.2327 -3.2327 -3.2327 2.7673 -4.2327 -4.2327 -2.698 3.2673 -4.7673 -3.2118 2.7673 -4.2535 4.2673 3.2673 1.7673 4.7673 4.2673 1.8873 -0.3153 0.375 2.2423 2.2423 -0.7076 -0.7076 1.8499 1.1597 0.3499 -0.3403 1.4573 -2.4227 -3.3403 -2.6501 -1.4227 -4.8153 -4.125 -2.078 -5.3873 -2.8998 -4.5656 4.5773 2.9573 1.7673 1.1473 1.7673 5.3873 4.5773 3 8 8 8 8 8 8 8 8 8 8 8 8 13 16 16 19 20 21 21 22 23 24 26 27 29 6 19 20 22 23 24 26 25 25 27 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 590 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 00000371E07B30000000000000000000000000000000000000003C6881000000000000914000001E00100000000C2CE19806320683C004008802215210008208002420000888818E0CC80C663284F53B963928E6D61188A98798C8A08E80000000001800000000000000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[1-[2-(chroman-4-ylamino)-2-oxo-ethyl]-4-piperidyl]-2-methyl-benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[1-[2-(3,4-dihydro-2H-1-benzopyran-4-ylamino)-2-oxoethyl]-4-piperidinyl]-2-methylbenzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[1-[2-(3,4-dihydro-2<I>H</I>-chromen-4-ylamino)-2-oxoethyl]piperidin-4-yl]-2-methylbenzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[1-[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl]piperidin-4-yl]-2-methylbenzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[1-[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxidanylidene-ethyl]piperidin-4-yl]-2-methyl-benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[1-[2-(chroman-4-ylamino)-2-keto-ethyl]-4-piperidyl]-2-methyl-benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H29N3O3/c1-17-6-2-3-7-19(17)24(29)25-18-10-13-27(14-11-18)16-23(28)26-21-12-15-30-22-9-5-4-8-20(21)22/h2-9,18,21H,10-16H2,1H3,(H,25,29)(H,26,28) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GUSDCBKQKQEJGL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.22089180 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H29N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=CC=C1C(=O)NC2CCN(CC2)CC(=O)NC3CCOC4=CC=CC=C34 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=CC=C1C(=O)NC2CCN(CC2)CC(=O)NC3CCOC4=CC=CC=C34 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 70.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.22089180 30 1 0 1 0 0 0 0 1 -1