1-(2-chloro-3-methylphenyl)piperazine;1-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazine;1-(2,3-dihydro-1-benzofuran-6-yl)piperazine;1-(2,4-dimethoxyphenyl)piperazine;1-(2,4-dimethylphenyl)piperazine;N,N-dimethylpyrrolidine-2-carboxamide;1-(2-fluoro-4-methylphenyl)piperazine;1-(3-methoxy-4-methylphenyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;2-piperazin-1-ylpyrimidine;1-pyrrolidin-2-ylethanone;3-pyrrolidin-1-ylpyridine;hydroxide
C150H224ClF3N32O12S — CID 158946840
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(2-chloro-3-methylphenyl)piperazine;1-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazine;1-(2,3-dihydro-1-benzofuran-6-yl)piperazine;1-(2,4-dimethoxyphenyl)piperazine;1-(2,4-dimethylphenyl)piperazine;N,N-dimethylpyrrolidine-2-carboxamide;1-(2-fluoro-4-methylphenyl)piperazine;1-(3-methoxy-4-methylphenyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;2-piperazin-1-ylpyrimidine;1-pyrrolidin-2-ylethanone;3-pyrrolidin-1-ylpyridine;hydroxide
SMILESCC(=O)C1CCCN1.CC(=O)c1ccc(N2CCNCC2)cc1.CC(F)(F)c1ccc(N2CCNCC2)nc1.CN(C)C(=O)C1CCCN1.COc1cc(N2CCNCC2)ccc1C.COc1ccc(N2CCNCC2)c(OC)c1.CS(=O)(=O)N1CCNCC1.Cc1ccc(N2CCNCC2)c(C)c1.Cc1ccc(N2CCNCC2)c(F)c1.Cc1cccc(N2CCNCC2)c1Cl.O=[NH+]c1ccc(N2CCNCC2)cc1.[OH-].c1cc2c(cc1N1CCNCC1)OCC2.c1ccc(OCCN2CCCC2)cc1.c1cnc(N2CCNCC2)nc1.c1cncc(N2CCCC2)c1
InChIInChI=1S/C12H18N2O2.C12H16N2O.C12H18N2O.C12H16N2O.C12H18N2.C12H17NO.C11H15ClN2.C11H15F2N3.C11H15FN2.C10H13N3O.C9H12N2.C8H12N4.C7H14N2O.C6H11NO.C5H12N2O2S.H2O/c1-15-10-3-4-11(12(9-10)16-2)14-7-5-13-6-8-14;1-2-11(14-6-4-13-5-7-14)9-12-10(1)3-8-15-12;1-10-3-4-11(9-12(10)15-2)14-7-5-13-6-8-14;1-10(15)11-2-4-12(5-3-11)14-8-6-13-7-9-14;1-10-3-4-12(11(2)9-10)14-7-5-13-6-8-14;1-2-6-12(7-3-1)14-11-10-13-8-4-5-9-13;1-9-3-2-4-10(11(9)12)14-7-5-13-6-8-14;1-11(12,13)9-2-3-10(15-8-9)16-6-4-14-5-7-16;1-9-2-3-11(10(12)8-9)14-6-4-13-5-7-14;14-12-9-1-3-10(4-2-9)13-7-5-11-6-8-13;1-2-7-11(6-1)9-4-3-5-10-8-9;1-2-10-8(11-3-1)12-6-4-9-5-7-12;1-9(2)7(10)6-4-3-5-8-6;1-5(8)6-3-2-4-7-6;1-10(8,9)7-4-2-6-3-5-7;/h3-4,9,13H,5-8H2,1-2H3;1-2,9,13H,3-8H2;3-4,9,13H,5-8H2,1-2H3;2-5,13H,6-9H2,1H3;3-4,9,13H,5-8H2,1-2H3;1-3,6-7H,4-5,8-11H2;2-4,13H,5-8H2,1H3;2-3,8,14H,4-7H2,1H3;2-3,8,13H,4-7H2,1H3;1-4,11H,5-8H2;3-5,8H,1-2,6-7H2;1-3,9H,4-7H2;6,8H,3-5H2,1-2H3;6-7H,2-4H2,1H3;6H,2-5H2,1H3;1H2
InChIKeyPEJKSRQQDIMPJN-UHFFFAOYSA-N
MW2792.17 g/mol
LogP13.91
Rot. Bonds24
About 1-(2-chloro-3-methylphenyl)piperazine;1-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazine;1-(2,3-dihydro-1-benzofuran-6-yl)piperazine;1-(2,4-dimethoxyphenyl)piperazine;1-(2,4-dimethylphenyl)piperazine;N,N-dimethylpyrrolidine-2-carboxamide;1-(2-fluoro-4-methylphenyl)piperazine;1-(3-methoxy-4-methylphenyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;2-piperazin-1-ylpyrimidine;1-pyrrolidin-2-ylethanone;3-pyrrolidin-1-ylpyridine;hydroxide
1-(2-chloro-3-methylphenyl)piperazine;1-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazine;1-(2,3-dihydro-1-benzofuran-6-yl)piperazine;1-(2,4-dimethoxyphenyl)piperazine;1-(2,4-dimethylphenyl)piperazine;N,N-dimethylpyrrolidine-2-carboxamide;1-(2-fluoro-4-methylphenyl)piperazine;1-(3-methoxy-4-methylphenyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;2-piperazin-1-ylpyrimidine;1-pyrrolidin-2-ylethanone;3-pyrrolidin-1-ylpyridine;hydroxide (PubChem CID 158946840) has the molecular formula C150H224ClF3N32O12S and a molecular weight of 2792.17 g/mol. Its IUPAC name is 1-(2-chloro-3-methylphenyl)piperazine;1-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazine;1-(2,3-dihydro-1-benzofuran-6-yl)piperazine;1-(2,4-dimethoxyphenyl)piperazine;1-(2,4-dimethylphenyl)piperazine;N,N-dimethylpyrrolidine-2-carboxamide;1-(2-fluoro-4-methylphenyl)piperazine;1-(3-methoxy-4-methylphenyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;2-piperazin-1-ylpyrimidine;1-pyrrolidin-2-ylethanone;3-pyrrolidin-1-ylpyridine;hydroxide.
Molecular Properties
| Compound Name | 1-(2-chloro-3-methylphenyl)piperazine;1-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazine;1-(2,3-dihydro-1-benzofuran-6-yl)piperazine;1-(2,4-dimethoxyphenyl)piperazine;1-(2,4-dimethylphenyl)piperazine;N,N-dimethylpyrrolidine-2-carboxamide;1-(2-fluoro-4-methylphenyl)piperazine;1-(3-methoxy-4-methylphenyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;2-piperazin-1-ylpyrimidine;1-pyrrolidin-2-ylethanone;3-pyrrolidin-1-ylpyridine;hydroxide |
|---|---|
| PubChem CID | 158946840 |
| Molecular Formula | C150H224ClF3N32O12S |
| Molecular Weight | 2792.17 g/mol |
| Exact Mass | 2789.73 |
| IUPAC Name | 1-(2-chloro-3-methylphenyl)piperazine;1-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazine;1-(2,3-dihydro-1-benzofuran-6-yl)piperazine;1-(2,4-dimethoxyphenyl)piperazine;1-(2,4-dimethylphenyl)piperazine;N,N-dimethylpyrrolidine-2-carboxamide;1-(2-fluoro-4-methylphenyl)piperazine;1-(3-methoxy-4-methylphenyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;2-piperazin-1-ylpyrimidine;1-pyrrolidin-2-ylethanone;3-pyrrolidin-1-ylpyridine;hydroxide |
| SMILES | CC(=O)C1CCCN1.CC(=O)c1ccc(N2CCNCC2)cc1.CC(F)(F)c1ccc(N2CCNCC2)nc1.CN(C)C(=O)C1CCCN1.COc1cc(N2CCNCC2)ccc1C.COc1ccc(N2CCNCC2)c(OC)c1.CS(=O)(=O)N1CCNCC1.Cc1ccc(N2CCNCC2)c(C)c1.Cc1ccc(N2CCNCC2)c(F)c1.Cc1cccc(N2CCNCC2)c1Cl.O=[NH+]c1ccc(N2CCNCC2)cc1.[OH-].c1cc2c(cc1N1CCNCC1)OCC2.c1ccc(OCCN2CCCC2)cc1.c1cnc(N2CCNCC2)nc1.c1cncc(N2CCCC2)c1 |
| InChI | InChI=1S/C12H18N2O2.C12H16N2O.C12H18N2O.C12H16N2O.C12H18N2.C12H17NO.C11H15ClN2.C11H15F2N3.C11H15FN2.C10H13N3O.C9H12N2.C8H12N4.C7H14N2O.C6H11NO.C5H12N2O2S.H2O/c1-15-10-3-4-11(12(9-10)16-2)14-7-5-13-6-8-14;1-2-11(14-6-4-13-5-7-14)9-12-10(1)3-8-15-12;1-10-3-4-11(9-12(10)15-2)14-7-5-13-6-8-14;1-10(15)11-2-4-12(5-3-11)14-8-6-13-7-9-14;1-10-3-4-12(11(2)9-10)14-7-5-13-6-8-14;1-2-6-12(7-3-1)14-11-10-13-8-4-5-9-13;1-9-3-2-4-10(11(9)12)14-7-5-13-6-8-14;1-11(12,13)9-2-3-10(15-8-9)16-6-4-14-5-7-16;1-9-2-3-11(10(12)8-9)14-6-4-13-5-7-14;14-12-9-1-3-10(4-2-9)13-7-5-11-6-8-13;1-2-7-11(6-1)9-4-3-5-10-8-9;1-2-10-8(11-3-1)12-6-4-9-5-7-12;1-9(2)7(10)6-4-3-5-8-6;1-5(8)6-3-2-4-7-6;1-10(8,9)7-4-2-6-3-5-7;/h3-4,9,13H,5-8H2,1-2H3;1-2,9,13H,3-8H2;3-4,9,13H,5-8H2,1-2H3;2-5,13H,6-9H2,1H3;3-4,9,13H,5-8H2,1-2H3;1-3,6-7H,4-5,8-11H2;2-4,13H,5-8H2,1H3;2-3,8,14H,4-7H2,1H3;2-3,8,13H,4-7H2,1H3;1-4,11H,5-8H2;3-5,8H,1-2,6-7H2;1-3,9H,4-7H2;6,8H,3-5H2,1-2H3;6-7H,2-4H2,1H3;6H,2-5H2,1H3;1H2 |
| InChIKey | PEJKSRQQDIMPJN-UHFFFAOYSA-N |
| XLogP | 13.91 |
| TPSA | 445.85 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 199 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2792.17 |
| LogP ≤ 5 | 13.91 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 41 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 1-(2-chloro-3-methylphenyl)piperazine;1-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazine;1-(2,3-dihydro-1-benzofuran-6-yl)piperazine;1-(2,4-dimethoxyphenyl)piperazine;1-(2,4-dimethylphenyl)piperazine;N,N-dimethylpyrrolidine-2-carboxamide;1-(2-fluoro-4-methylphenyl)piperazine;1-(3-methoxy-4-methylphenyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;2-piperazin-1-ylpyrimidine;1-pyrrolidin-2-ylethanone;3-pyrrolidin-1-ylpyridine;hydroxide?
The IUPAC name of 1-(2-chloro-3-methylphenyl)piperazine;1-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazine;1-(2,3-dihydro-1-benzofuran-6-yl)piperazine;1-(2,4-dimethoxyphenyl)piperazine;1-(2,4-dimethylphenyl)piperazine;N,N-dimethylpyrrolidine-2-carboxamide;1-(2-fluoro-4-methylphenyl)piperazine;1-(3-methoxy-4-methylphenyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;2-piperazin-1-ylpyrimidine;1-pyrrolidin-2-ylethanone;3-pyrrolidin-1-ylpyridine;hydroxide (CID 158946840) is 1-(2-chloro-3-methylphenyl)piperazine;1-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazine;1-(2,3-dihydro-1-benzofuran-6-yl)piperazine;1-(2,4-dimethoxyphenyl)piperazine;1-(2,4-dimethylphenyl)piperazine;N,N-dimethylpyrrolidine-2-carboxamide;1-(2-fluoro-4-methylphenyl)piperazine;1-(3-methoxy-4-methylphenyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;2-piperazin-1-ylpyrimidine;1-pyrrolidin-2-ylethanone;3-pyrrolidin-1-ylpyridine;hydroxide.
What is the SMILES notation for 1-(2-chloro-3-methylphenyl)piperazine;1-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazine;1-(2,3-dihydro-1-benzofuran-6-yl)piperazine;1-(2,4-dimethoxyphenyl)piperazine;1-(2,4-dimethylphenyl)piperazine;N,N-dimethylpyrrolidine-2-carboxamide;1-(2-fluoro-4-methylphenyl)piperazine;1-(3-methoxy-4-methylphenyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;2-piperazin-1-ylpyrimidine;1-pyrrolidin-2-ylethanone;3-pyrrolidin-1-ylpyridine;hydroxide?
The canonical SMILES for 1-(2-chloro-3-methylphenyl)piperazine;1-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazine;1-(2,3-dihydro-1-benzofuran-6-yl)piperazine;1-(2,4-dimethoxyphenyl)piperazine;1-(2,4-dimethylphenyl)piperazine;N,N-dimethylpyrrolidine-2-carboxamide;1-(2-fluoro-4-methylphenyl)piperazine;1-(3-methoxy-4-methylphenyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;2-piperazin-1-ylpyrimidine;1-pyrrolidin-2-ylethanone;3-pyrrolidin-1-ylpyridine;hydroxide is CC(=O)C1CCCN1.CC(=O)c1ccc(N2CCNCC2)cc1.CC(F)(F)c1ccc(N2CCNCC2)nc1.CN(C)C(=O)C1CCCN1.COc1cc(N2CCNCC2)ccc1C.COc1ccc(N2CCNCC2)c(OC)c1.CS(=O)(=O)N1CCNCC1.Cc1ccc(N2CCNCC2)c(C)c1.Cc1ccc(N2CCNCC2)c(F)c1.Cc1cccc(N2CCNCC2)c1Cl.O=[NH+]c1ccc(N2CCNCC2)cc1.[OH-].c1cc2c(cc1N1CCNCC1)OCC2.c1ccc(OCCN2CCCC2)cc1.c1cnc(N2CCNCC2)nc1.c1cncc(N2CCCC2)c1.
What is the InChIKey of 1-(2-chloro-3-methylphenyl)piperazine;1-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazine;1-(2,3-dihydro-1-benzofuran-6-yl)piperazine;1-(2,4-dimethoxyphenyl)piperazine;1-(2,4-dimethylphenyl)piperazine;N,N-dimethylpyrrolidine-2-carboxamide;1-(2-fluoro-4-methylphenyl)piperazine;1-(3-methoxy-4-methylphenyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;2-piperazin-1-ylpyrimidine;1-pyrrolidin-2-ylethanone;3-pyrrolidin-1-ylpyridine;hydroxide?
The InChIKey is PEJKSRQQDIMPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2.C12H16N2O.C12H18N2O.C12H16N2O.C12H18N2.C12H17NO.C11H15ClN2.C11H15F2N3.C11H15FN2.C10H13N3O.C9H12N2.C8H12N4.C7H14N2O.C6H11NO.C5H12N2O2S.H2O/c1-15-10-3-4-11(12(9-10)16-2)14-7-5-13-6-8-14;1-2-11(14-6-4-13-5-7-14)9-12-10(1)3-8-15-12;1-10-3-4-11(9-12(10)15-2)14-7-5-13-6-8-14;1-10(15)11-2-4-12(5-3-11)14-8-6-13-7-9-14;1-10-3-4-12(11(2)9-10)14-7-5-13-6-8-14;1-2-6-12(7-3-1)14-11-10-13-8-4-5-9-13;1-9-3-2-4-10(11(9)12)14-7-5-13-6-8-14;1-11(12,13)9-2-3-10(15-8-9)16-6-4-14-5-7-16;1-9-2-3-11(10(12)8-9)14-6-4-13-5-7-14;14-12-9-1-3-10(4-2-9)13-7-5-11-6-8-13;1-2-7-11(6-1)9-4-3-5-10-8-9;1-2-10-8(11-3-1)12-6-4-9-5-7-12;1-9(2)7(10)6-4-3-5-8-6;1-5(8)6-3-2-4-7-6;1-10(8,9)7-4-2-6-3-5-7;/h3-4,9,13H,5-8H2,1-2H3;1-2,9,13H,3-8H2;3-4,9,13H,5-8H2,1-2H3;2-5,13H,6-9H2,1H3;3-4,9,13H,5-8H2,1-2H3;1-3,6-7H,4-5,8-11H2;2-4,13H,5-8H2,1H3;2-3,8,14H,4-7H2,1H3;2-3,8,13H,4-7H2,1H3;1-4,11H,5-8H2;3-5,8H,1-2,6-7H2;1-3,9H,4-7H2;6,8H,3-5H2,1-2H3;6-7H,2-4H2,1H3;6H,2-5H2,1H3;1H2.
What are the key properties of 1-(2-chloro-3-methylphenyl)piperazine;1-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazine;1-(2,3-dihydro-1-benzofuran-6-yl)piperazine;1-(2,4-dimethoxyphenyl)piperazine;1-(2,4-dimethylphenyl)piperazine;N,N-dimethylpyrrolidine-2-carboxamide;1-(2-fluoro-4-methylphenyl)piperazine;1-(3-methoxy-4-methylphenyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;2-piperazin-1-ylpyrimidine;1-pyrrolidin-2-ylethanone;3-pyrrolidin-1-ylpyridine;hydroxide?
1-(2-chloro-3-methylphenyl)piperazine;1-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazine;1-(2,3-dihydro-1-benzofuran-6-yl)piperazine;1-(2,4-dimethoxyphenyl)piperazine;1-(2,4-dimethylphenyl)piperazine;N,N-dimethylpyrrolidine-2-carboxamide;1-(2-fluoro-4-methylphenyl)piperazine;1-(3-methoxy-4-methylphenyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;2-piperazin-1-ylpyrimidine;1-pyrrolidin-2-ylethanone;3-pyrrolidin-1-ylpyridine;hydroxide has a molecular weight of 2792.17 g/mol, XLogP of 13.91, 24 rotatable bonds, 14 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-methylphenyl)piperazine;1-[5-(1,1-difluoroethyl)-2-pyridinyl]piperazine;1-(2,3-dihydro-1-benzofuran-6-yl)piperazine;1-(2,4-dimethoxyphenyl)piperazine;1-(2,4-dimethylphenyl)piperazine;N,N-dimethylpyrrolidine-2-carboxamide;1-(2-fluoro-4-methylphenyl)piperazine;1-(3-methoxy-4-methylphenyl)piperazine;1-methylsulfonylpiperazine;oxo-(4-piperazin-1-ylphenyl)azanium;1-(2-phenoxyethyl)pyrrolidine;1-(4-piperazin-1-ylphenyl)ethanone;2-piperazin-1-ylpyrimidine;1-pyrrolidin-2-ylethanone;3-pyrrolidin-1-ylpyridine;hydroxide is sourced from PubChem (CID 158946840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158946840 — identifiers, structure, computed properties (public domain)
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