C144H138Cl5F3N22O18 — CID 172953693
3-chloro-N-[(E)-[4-[2-[2-(N-ethyl-2-methylanilino)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide;3-chloro-4-hydroxy-N-[(E)-[4-[2-[3-(N-methylanilino)propylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide;3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]naphthalen-1-yl]methylideneamino]benzamide;3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]ethyl]naphthalen-1-yl]methylideneamino]benzamide;ethyl 4-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]acetyl]piperazine-1-carboxylate (PubChem CID 172953693) has the molecular formula C144H138Cl5F3N22O18 and a molecular weight of 2699.08 g/mol. Its IUPAC name is 3-chloro-N-[(E)-[4-[2-[2-(N-ethyl-2-methylanilino)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide;3-chloro-4-hydroxy-N-[(E)-[4-[2-[3-(N-methylanilino)propylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide;3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]naphthalen-1-yl]methylideneamino]benzamide;3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]ethyl]naphthalen-1-yl]methylideneamino]benzamide;ethyl 4-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]acetyl]piperazine-1-carboxylate.
| Compound Name | 3-chloro-N-[(E)-[4-[2-[2-(N-ethyl-2-methylanilino)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide;3-chloro-4-hydroxy-N-[(E)-[4-[2-[3-(N-methylanilino)propylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide;3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]naphthalen-1-yl]methylideneamino]benzamide;3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]ethyl]naphthalen-1-yl]methylideneamino]benzamide;ethyl 4-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]acetyl]piperazine-1-carboxylate |
|---|---|
| PubChem CID | 172953693 |
| Molecular Formula | C144H138Cl5F3N22O18 |
| Molecular Weight | 2699.08 g/mol |
| Exact Mass | 2694.90 |
| IUPAC Name | 3-chloro-N-[(E)-[4-[2-[2-(N-ethyl-2-methylanilino)ethylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]-4-hydroxybenzamide;3-chloro-4-hydroxy-N-[(E)-[4-[2-[3-(N-methylanilino)propylamino]-2-oxoethyl]naphthalen-1-yl]methylideneamino]benzamide;3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]naphthalen-1-yl]methylideneamino]benzamide;3-chloro-4-hydroxy-N-[(E)-[4-[2-oxo-2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]ethyl]naphthalen-1-yl]methylideneamino]benzamide;ethyl 4-[2-[4-[(E)-[(3-chloro-4-hydroxybenzoyl)hydrazinylidene]methyl]naphthalen-1-yl]acetyl]piperazine-1-carboxylate |
| SMILES | CCN(CCNC(=O)Cc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12)c1ccccc1C.CCOC(=O)N1CCN(C(=O)Cc2ccc(/C=N/NC(=O)c3ccc(O)c(Cl)c3)c3ccccc23)CC1.CN(CCCNC(=O)Cc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12)c1ccccc1.O=C(N/N=C/c1ccc(CC(=O)N2CCC(CNC(=O)C(F)(F)F)CC2)c2ccccc12)c1ccc(O)c(Cl)c1.O=C(N/N=C/c1ccc(CC(=O)N2CCN(c3ncccn3)CC2)c2ccccc12)c1ccc(O)c(Cl)c1 |
| InChI | InChI=1S/C31H31ClN4O3.C30H29ClN4O3.C28H26ClF3N4O4.C28H25ClN6O3.C27H27ClN4O5/c1-3-36(28-11-7-4-8-21(28)2)17-16-33-30(38)19-22-12-13-24(26-10-6-5-9-25(22)26)20-34-35-31(39)23-14-15-29(37)27(32)18-23;1-35(24-8-3-2-4-9-24)17-7-16-32-29(37)19-21-12-13-23(26-11-6-5-10-25(21)26)20-33-34-30(38)22-14-15-28(36)27(31)18-22;29-23-13-19(7-8-24(23)37)26(39)35-34-16-20-6-5-18(21-3-1-2-4-22(20)21)14-25(38)36-11-9-17(10-12-36)15-33-27(40)28(30,31)32;29-24-16-20(8-9-25(24)36)27(38)33-32-18-21-7-6-19(22-4-1-2-5-23(21)22)17-26(37)34-12-14-35(15-13-34)28-30-10-3-11-31-28;1-2-37-27(36)32-13-11-31(12-14-32)25(34)16-18-7-8-20(22-6-4-3-5-21(18)22)17-29-30-26(35)19-9-10-24(33)23(28)15-19/h4-15,18,20,37H,3,16-17,19H2,1-2H3,(H,33,38)(H,35,39);2-6,8-15,18,20,36H,7,16-17,19H2,1H3,(H,32,37)(H,34,38);1-8,13,16-17,37H,9-12,14-15H2,(H,33,40)(H,35,39);1-11,16,18,36H,12-15,17H2,(H,33,38);3-10,15,17,33H,2,11-14,16H2,1H3,(H,30,35)/b34-20+;33-20+;34-16+;32-18+;29-17+ |
| InChIKey | FVRLGMNEPIVCBO-JYJHLUSNSA-N |
| XLogP | 22.48 |
| TPSA | 521.72 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 39 |
| Heavy Atoms | 192 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2699.08 |
| LogP ≤ 5 | 22.48 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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