2-[4-[(5-bromo-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;2-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,6-dimethylpyridine-3-carboxylic acid;3,5-dibromo-2,6-dimethylpyridine;2-[4-[(5-ethenyl-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;2-[4-[(5-formyl-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;1-(2-isocyanophenyl)piperidin-4-amine;2-piperazin-1-ylbenzonitrile
C147H163Br3N24O4 — CID 161170240
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[4-[(5-bromo-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;2-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,6-dimethylpyridine-3-carboxylic acid;3,5-dibromo-2,6-dimethylpyridine;2-[4-[(5-ethenyl-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;2-[4-[(5-formyl-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;1-(2-isocyanophenyl)piperidin-4-amine;2-piperazin-1-ylbenzonitrile
SMILESC=Cc1cc(CC2CCN(c3ccccc3C#N)CC2)c(C)nc1C.Cc1cc(C)c(C(=O)N2CCN(c3ccccc3C#N)CC2)cc1CC1CCN(c2ccccc2C#N)CC1.Cc1nc(C)c(Br)cc1Br.Cc1nc(C)c(C(=O)O)cc1CC1CCN(c2ccccc2C#N)CC1.Cc1nc(C)c(CC2CCN(c3ccccc3C#N)CC2)cc1Br.Cc1nc(C)c(CC2CCN(c3ccccc3C#N)CC2)cc1C=O.N#Cc1ccccc1N1CCNCC1.[C-]#[N+]c1ccccc1N1CCC(N)CC1
InChIInChI=1S/C33H35N5O.C22H25N3.C21H23N3O2.C21H23N3O.C20H22BrN3.C12H15N3.C11H13N3.C7H7Br2N/c1-24-19-25(2)30(33(39)38-17-15-37(16-18-38)32-10-6-4-8-28(32)23-35)21-29(24)20-26-11-13-36(14-12-26)31-9-5-3-7-27(31)22-34;1-4-19-14-21(17(3)24-16(19)2)13-18-9-11-25(12-10-18)22-8-6-5-7-20(22)15-23;1-14-18(12-19(21(25)26)15(2)23-14)11-16-7-9-24(10-8-16)20-6-4-3-5-17(20)13-22;1-15-19(12-20(14-25)16(2)23-15)11-17-7-9-24(10-8-17)21-6-4-3-5-18(21)13-22;1-14-18(12-19(21)15(2)23-14)11-16-7-9-24(10-8-16)20-6-4-3-5-17(20)13-22;1-14-11-4-2-3-5-12(11)15-8-6-10(13)7-9-15;12-9-10-3-1-2-4-11(10)14-7-5-13-6-8-14;1-4-6(8)3-7(9)5(2)10-4/h3-10,19,21,26H,11-18,20H2,1-2H3;4-8,14,18H,1,9-13H2,2-3H3;3-6,12,16H,7-11H2,1-2H3,(H,25,26);3-6,12,14,17H,7-11H2,1-2H3;3-6,12,16H,7-11H2,1-2H3;2-5,10H,6-9,13H2;1-4,13H,5-8H2;3H,1-2H3
InChIKeyURBULSRXCJXUCH-UHFFFAOYSA-N
MW2569.80 g/mol
LogP28.86
Rot. Bonds22
About 2-[4-[(5-bromo-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;2-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,6-dimethylpyridine-3-carboxylic acid;3,5-dibromo-2,6-dimethylpyridine;2-[4-[(5-ethenyl-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;2-[4-[(5-formyl-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;1-(2-isocyanophenyl)piperidin-4-amine;2-piperazin-1-ylbenzonitrile
2-[4-[(5-bromo-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;2-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,6-dimethylpyridine-3-carboxylic acid;3,5-dibromo-2,6-dimethylpyridine;2-[4-[(5-ethenyl-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;2-[4-[(5-formyl-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;1-(2-isocyanophenyl)piperidin-4-amine;2-piperazin-1-ylbenzonitrile (PubChem CID 161170240) has the molecular formula C147H163Br3N24O4 and a molecular weight of 2569.80 g/mol. Its IUPAC name is 2-[4-[(5-bromo-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;2-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,6-dimethylpyridine-3-carboxylic acid;3,5-dibromo-2,6-dimethylpyridine;2-[4-[(5-ethenyl-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;2-[4-[(5-formyl-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;1-(2-isocyanophenyl)piperidin-4-amine;2-piperazin-1-ylbenzonitrile.
Molecular Properties
| Compound Name | 2-[4-[(5-bromo-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;2-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,6-dimethylpyridine-3-carboxylic acid;3,5-dibromo-2,6-dimethylpyridine;2-[4-[(5-ethenyl-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;2-[4-[(5-formyl-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;1-(2-isocyanophenyl)piperidin-4-amine;2-piperazin-1-ylbenzonitrile |
|---|---|
| PubChem CID | 161170240 |
| Molecular Formula | C147H163Br3N24O4 |
| Molecular Weight | 2569.80 g/mol |
| Exact Mass | 2565.08 |
| IUPAC Name | 2-[4-[(5-bromo-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;2-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,6-dimethylpyridine-3-carboxylic acid;3,5-dibromo-2,6-dimethylpyridine;2-[4-[(5-ethenyl-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;2-[4-[(5-formyl-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;1-(2-isocyanophenyl)piperidin-4-amine;2-piperazin-1-ylbenzonitrile |
| SMILES | C=Cc1cc(CC2CCN(c3ccccc3C#N)CC2)c(C)nc1C.Cc1cc(C)c(C(=O)N2CCN(c3ccccc3C#N)CC2)cc1CC1CCN(c2ccccc2C#N)CC1.Cc1nc(C)c(Br)cc1Br.Cc1nc(C)c(C(=O)O)cc1CC1CCN(c2ccccc2C#N)CC1.Cc1nc(C)c(CC2CCN(c3ccccc3C#N)CC2)cc1Br.Cc1nc(C)c(CC2CCN(c3ccccc3C#N)CC2)cc1C=O.N#Cc1ccccc1N1CCNCC1.[C-]#[N+]c1ccccc1N1CCC(N)CC1 |
| InChI | InChI=1S/C33H35N5O.C22H25N3.C21H23N3O2.C21H23N3O.C20H22BrN3.C12H15N3.C11H13N3.C7H7Br2N/c1-24-19-25(2)30(33(39)38-17-15-37(16-18-38)32-10-6-4-8-28(32)23-35)21-29(24)20-26-11-13-36(14-12-26)31-9-5-3-7-27(31)22-34;1-4-19-14-21(17(3)24-16(19)2)13-18-9-11-25(12-10-18)22-8-6-5-7-20(22)15-23;1-14-18(12-19(21(25)26)15(2)23-14)11-16-7-9-24(10-8-16)20-6-4-3-5-17(20)13-22;1-15-19(12-20(14-25)16(2)23-15)11-17-7-9-24(10-8-17)21-6-4-3-5-18(21)13-22;1-14-18(12-19(21)15(2)23-14)11-16-7-9-24(10-8-16)20-6-4-3-5-17(20)13-22;1-14-11-4-2-3-5-12(11)15-8-6-10(13)7-9-15;12-9-10-3-1-2-4-11(10)14-7-5-13-6-8-14;1-4-6(8)3-7(9)5(2)10-4/h3-10,19,21,26H,11-18,20H2,1-2H3;4-8,14,18H,1,9-13H2,2-3H3;3-6,12,16H,7-11H2,1-2H3,(H,25,26);3-6,12,14,17H,7-11H2,1-2H3;3-6,12,16H,7-11H2,1-2H3;2-5,10H,6-9,13H2;1-4,13H,5-8H2;3H,1-2H3 |
| InChIKey | URBULSRXCJXUCH-UHFFFAOYSA-N |
| XLogP | 28.86 |
| TPSA | 373.99 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 178 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2569.80 |
| LogP ≤ 5 | 28.86 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 25 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[4-[(5-bromo-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;2-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,6-dimethylpyridine-3-carboxylic acid;3,5-dibromo-2,6-dimethylpyridine;2-[4-[(5-ethenyl-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;2-[4-[(5-formyl-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;1-(2-isocyanophenyl)piperidin-4-amine;2-piperazin-1-ylbenzonitrile?
The IUPAC name of 2-[4-[(5-bromo-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;2-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,6-dimethylpyridine-3-carboxylic acid;3,5-dibromo-2,6-dimethylpyridine;2-[4-[(5-ethenyl-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;2-[4-[(5-formyl-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;1-(2-isocyanophenyl)piperidin-4-amine;2-piperazin-1-ylbenzonitrile (CID 161170240) is 2-[4-[(5-bromo-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;2-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,6-dimethylpyridine-3-carboxylic acid;3,5-dibromo-2,6-dimethylpyridine;2-[4-[(5-ethenyl-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;2-[4-[(5-formyl-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;1-(2-isocyanophenyl)piperidin-4-amine;2-piperazin-1-ylbenzonitrile.
What is the SMILES notation for 2-[4-[(5-bromo-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;2-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,6-dimethylpyridine-3-carboxylic acid;3,5-dibromo-2,6-dimethylpyridine;2-[4-[(5-ethenyl-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;2-[4-[(5-formyl-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;1-(2-isocyanophenyl)piperidin-4-amine;2-piperazin-1-ylbenzonitrile?
The canonical SMILES for 2-[4-[(5-bromo-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;2-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,6-dimethylpyridine-3-carboxylic acid;3,5-dibromo-2,6-dimethylpyridine;2-[4-[(5-ethenyl-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;2-[4-[(5-formyl-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;1-(2-isocyanophenyl)piperidin-4-amine;2-piperazin-1-ylbenzonitrile is C=Cc1cc(CC2CCN(c3ccccc3C#N)CC2)c(C)nc1C.Cc1cc(C)c(C(=O)N2CCN(c3ccccc3C#N)CC2)cc1CC1CCN(c2ccccc2C#N)CC1.Cc1nc(C)c(Br)cc1Br.Cc1nc(C)c(C(=O)O)cc1CC1CCN(c2ccccc2C#N)CC1.Cc1nc(C)c(CC2CCN(c3ccccc3C#N)CC2)cc1Br.Cc1nc(C)c(CC2CCN(c3ccccc3C#N)CC2)cc1C=O.N#Cc1ccccc1N1CCNCC1.[C-]#[N+]c1ccccc1N1CCC(N)CC1.
What is the InChIKey of 2-[4-[(5-bromo-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;2-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,6-dimethylpyridine-3-carboxylic acid;3,5-dibromo-2,6-dimethylpyridine;2-[4-[(5-ethenyl-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;2-[4-[(5-formyl-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;1-(2-isocyanophenyl)piperidin-4-amine;2-piperazin-1-ylbenzonitrile?
The InChIKey is URBULSRXCJXUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O.C22H25N3.C21H23N3O2.C21H23N3O.C20H22BrN3.C12H15N3.C11H13N3.C7H7Br2N/c1-24-19-25(2)30(33(39)38-17-15-37(16-18-38)32-10-6-4-8-28(32)23-35)21-29(24)20-26-11-13-36(14-12-26)31-9-5-3-7-27(31)22-34;1-4-19-14-21(17(3)24-16(19)2)13-18-9-11-25(12-10-18)22-8-6-5-7-20(22)15-23;1-14-18(12-19(21(25)26)15(2)23-14)11-16-7-9-24(10-8-16)20-6-4-3-5-17(20)13-22;1-15-19(12-20(14-25)16(2)23-15)11-17-7-9-24(10-8-17)21-6-4-3-5-18(21)13-22;1-14-18(12-19(21)15(2)23-14)11-16-7-9-24(10-8-16)20-6-4-3-5-17(20)13-22;1-14-11-4-2-3-5-12(11)15-8-6-10(13)7-9-15;12-9-10-3-1-2-4-11(10)14-7-5-13-6-8-14;1-4-6(8)3-7(9)5(2)10-4/h3-10,19,21,26H,11-18,20H2,1-2H3;4-8,14,18H,1,9-13H2,2-3H3;3-6,12,16H,7-11H2,1-2H3,(H,25,26);3-6,12,14,17H,7-11H2,1-2H3;3-6,12,16H,7-11H2,1-2H3;2-5,10H,6-9,13H2;1-4,13H,5-8H2;3H,1-2H3.
What are the key properties of 2-[4-[(5-bromo-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;2-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,6-dimethylpyridine-3-carboxylic acid;3,5-dibromo-2,6-dimethylpyridine;2-[4-[(5-ethenyl-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;2-[4-[(5-formyl-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;1-(2-isocyanophenyl)piperidin-4-amine;2-piperazin-1-ylbenzonitrile?
2-[4-[(5-bromo-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;2-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,6-dimethylpyridine-3-carboxylic acid;3,5-dibromo-2,6-dimethylpyridine;2-[4-[(5-ethenyl-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;2-[4-[(5-formyl-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;1-(2-isocyanophenyl)piperidin-4-amine;2-piperazin-1-ylbenzonitrile has a molecular weight of 2569.80 g/mol, XLogP of 28.86, 22 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromo-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;2-[4-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile;5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,6-dimethylpyridine-3-carboxylic acid;3,5-dibromo-2,6-dimethylpyridine;2-[4-[(5-ethenyl-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;2-[4-[(5-formyl-2,6-dimethyl-3-pyridinyl)methyl]piperidin-1-yl]benzonitrile;1-(2-isocyanophenyl)piperidin-4-amine;2-piperazin-1-ylbenzonitrile is sourced from PubChem (CID 161170240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161170240 — identifiers, structure, computed properties (public domain)
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