3573217 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 60 61 62 63 64 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 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 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 27 27 27 28 28 28 8 16 27 8 10 11 12 15 19 6 7 8 29 9 30 31 14 32 33 13 34 35 12 36 37 16 38 39 17 18 40 41 42 43 44 21 45 46 47 48 20 49 51 52 53 20 50 54 22 23 24 55 25 56 26 28 26 57 58 59 60 61 62 63 64 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 5 6 7 8 29 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 60 61 62 63 64 2.4732 6.2774 4.1674 4.5981 3.6321 2.889 4.5832 3.4242 3.0969 3.9595 5.1184 4.7026 2.3538 4.7911 3.732 5.3263 5.6808 2.5617 5.5116 6.1808 3.732 2.866 4.5981 2.866 4.5981 3.732 6.4853 2 3.761 2.3141 2.5604 4.6695 5.2028 3.6718 3.4255 3.3846 3.6309 5.2047 5.738 1.7789 2.0252 5.3976 4.92 4.1847 3.52 3.1215 5.24 4.7067 5.9329 5.6405 3.1681 2.6906 1.9552 6.7974 2.3291 5.135 5.135 3.732 7.0918 6.6142 5.8789 1.69 1.4631 2.31 0.9601 2.1962 0.6 -2.0418 2.2473 2.9164 2.5563 1.2691 3.8945 -0.3782 0.909 -1.0473 4.5637 3.5344 -2.5418 1.8872 -0.8394 5.5418 -2.4486 -1.7054 -3.5418 -4.0418 -4.0418 -5.0418 -5.0418 -5.5418 3.1743 -5.5418 2.8537 3.1486 2.3906 1.9423 2.5346 3.6623 4.4203 -0.1459 -0.904 0.295 0.8874 4.7959 4.0379 3.4055 4.1409 3.6633 -1.9592 -2.6495 2.5011 1.9088 -0.273 -3.055 5.4129 6.1483 5.6707 -1.7702 -3.7318 -3.7318 -5.3518 -6.1618 3.0454 3.7808 3.3032 -5.0049 -5.8518 -6.0788 8 8 3 8 8 8 8 8 8 8 8 8 4 4 5 12 17 19 21 21 22 23 24 25 12 19 7 17 20 20 22 23 24 25 26 26 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 442 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371F07B300000000000000000000000000000016000000030000000000000000001C000001E00000000000D08E19E063E80930C1400A8033577540082802031022008D8213864980A60F2C09191952008608600D8C8071888400E00000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-ethyl-N-(2-methoxyethyl)-N-[[1-(m-tolylmethyl)pyrrol-2-yl]methyl]hexanamide IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-ethyl-N-(2-methoxyethyl)-N-[[1-[(3-methylphenyl)methyl]-2-pyrrolyl]methyl]hexanamide IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-ethyl-N-(2-methoxyethyl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-ethyl-N-(2-methoxyethyl)-N-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]hexanamide IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-ethyl-N-(2-methoxyethyl)-N-[[1-(3-methylbenzyl)pyrrol-2-yl]methyl]hexanamide InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C24H36N2O2/c1-5-7-12-22(6-2)24(27)26(15-16-28-4)19-23-13-9-14-25(23)18-21-11-8-10-20(3)17-21/h8-11,13-14,17,22H,5-7,12,15-16,18-19H2,1-4H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 DRWCOMZUNLEDLN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 4.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 384.277678 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C24H36N2O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 384.55484 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCC(CC)C(=O)N(CCOC)CC1=CC=CN1CC2=CC=CC(=C2)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCC(CC)C(=O)N(CCOC)CC1=CC=CN1CC2=CC=CC(=C2)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 34.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 384.277678 28 1 0 1 0 0 0 0 1 1