C136H200Cl3F2N31O5 — CID 158918150
3-(2-chloro-4-methylphenoxy)piperidine;1-(2-chlorophenyl)piperazine;1-(3-chlorophenyl)piperazine;1-[6-(1,1-difluoroethyl)-2-pyridinyl]piperazine;1-[1-(4-methylphenyl)ethyl]piperazine;1-(4-methylphenyl)piperazine;2-(4-methylpiperazin-1-yl)pyrimidine;2-methylpiperidin-3-one;1,3-oxazolidin-3-yl(phenyl)methanone;phenyl(pyrrolidin-1-yl)methanone;2-piperazin-1-ylpyrazine;2-piperazin-1-ylpyrimidine;1-(pyrrolidin-2-ylmethyl)pyrrolidine;1-pyrrolidin-3-ylpyrrolidine (PubChem CID 158918150) has the molecular formula C136H200Cl3F2N31O5 and a molecular weight of 2493.66 g/mol. Its IUPAC name is 3-(2-chloro-4-methylphenoxy)piperidine;1-(2-chlorophenyl)piperazine;1-(3-chlorophenyl)piperazine;1-[6-(1,1-difluoroethyl)-2-pyridinyl]piperazine;1-[1-(4-methylphenyl)ethyl]piperazine;1-(4-methylphenyl)piperazine;2-(4-methylpiperazin-1-yl)pyrimidine;2-methylpiperidin-3-one;1,3-oxazolidin-3-yl(phenyl)methanone;phenyl(pyrrolidin-1-yl)methanone;2-piperazin-1-ylpyrazine;2-piperazin-1-ylpyrimidine;1-(pyrrolidin-2-ylmethyl)pyrrolidine;1-pyrrolidin-3-ylpyrrolidine.
| Compound Name | 3-(2-chloro-4-methylphenoxy)piperidine;1-(2-chlorophenyl)piperazine;1-(3-chlorophenyl)piperazine;1-[6-(1,1-difluoroethyl)-2-pyridinyl]piperazine;1-[1-(4-methylphenyl)ethyl]piperazine;1-(4-methylphenyl)piperazine;2-(4-methylpiperazin-1-yl)pyrimidine;2-methylpiperidin-3-one;1,3-oxazolidin-3-yl(phenyl)methanone;phenyl(pyrrolidin-1-yl)methanone;2-piperazin-1-ylpyrazine;2-piperazin-1-ylpyrimidine;1-(pyrrolidin-2-ylmethyl)pyrrolidine;1-pyrrolidin-3-ylpyrrolidine |
|---|---|
| PubChem CID | 158918150 |
| Molecular Formula | C136H200Cl3F2N31O5 |
| Molecular Weight | 2493.66 g/mol |
| Exact Mass | 2490.54 |
| IUPAC Name | 3-(2-chloro-4-methylphenoxy)piperidine;1-(2-chlorophenyl)piperazine;1-(3-chlorophenyl)piperazine;1-[6-(1,1-difluoroethyl)-2-pyridinyl]piperazine;1-[1-(4-methylphenyl)ethyl]piperazine;1-(4-methylphenyl)piperazine;2-(4-methylpiperazin-1-yl)pyrimidine;2-methylpiperidin-3-one;1,3-oxazolidin-3-yl(phenyl)methanone;phenyl(pyrrolidin-1-yl)methanone;2-piperazin-1-ylpyrazine;2-piperazin-1-ylpyrimidine;1-(pyrrolidin-2-ylmethyl)pyrrolidine;1-pyrrolidin-3-ylpyrrolidine |
| SMILES | C1CCN(C2CCNC2)C1.C1CNC(CN2CCCC2)C1.CC(F)(F)c1cccc(N2CCNCC2)n1.CC1NCCCC1=O.CN1CCN(c2ncccn2)CC1.Cc1ccc(C(C)N2CCNCC2)cc1.Cc1ccc(N2CCNCC2)cc1.Cc1ccc(OC2CCCNC2)c(Cl)c1.Clc1cccc(N2CCNCC2)c1.Clc1ccccc1N1CCNCC1.O=C(c1ccccc1)N1CCCC1.O=C(c1ccccc1)N1CCOC1.c1cnc(N2CCNCC2)cn1.c1cnc(N2CCNCC2)nc1 |
| InChI | InChI=1S/C13H20N2.C12H16ClNO.C11H15F2N3.C11H16N2.C11H13NO.2C10H13ClN2.C10H11NO2.C9H14N4.C9H18N2.2C8H12N4.C8H16N2.C6H11NO/c1-11-3-5-13(6-4-11)12(2)15-9-7-14-8-10-15;1-9-4-5-12(11(13)7-9)15-10-3-2-6-14-8-10;1-11(12,13)9-3-2-4-10(15-9)16-7-5-14-6-8-16;1-10-2-4-11(5-3-10)13-8-6-12-7-9-13;13-11(12-8-4-5-9-12)10-6-2-1-3-7-10;11-9-2-1-3-10(8-9)13-6-4-12-5-7-13;11-9-3-1-2-4-10(9)13-7-5-12-6-8-13;12-10(11-6-7-13-8-11)9-4-2-1-3-5-9;1-12-5-7-13(8-6-12)9-10-3-2-4-11-9;1-2-7-11(6-1)8-9-4-3-5-10-9;1-2-11-8(7-10-1)12-5-3-9-4-6-12;1-2-10-8(11-3-1)12-6-4-9-5-7-12;1-2-6-10(5-1)8-3-4-9-7-8;1-5-6(8)3-2-4-7-5/h3-6,12,14H,7-10H2,1-2H3;4-5,7,10,14H,2-3,6,8H2,1H3;2-4,14H,5-8H2,1H3;2-5,12H,6-9H2,1H3;1-3,6-7H,4-5,8-9H2;1-3,8,12H,4-7H2;1-4,12H,5-8H2;1-5H,6-8H2;2-4H,5-8H2,1H3;9-10H,1-8H2;1-2,7,9H,3-6H2;1-3,9H,4-7H2;8-9H,1-7H2;5,7H,2-4H2,1H3 |
| InChIKey | JHMMWMWRKSZYJS-UHFFFAOYSA-N |
| XLogP | 15.89 |
| TPSA | 334.35 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 177 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2493.66 |
| LogP ≤ 5 | 15.89 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 34 |
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'} |
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