2-[N-[(4-acetylphenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[N-[(2-chlorophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[N-[(4-chlorophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[2,5-dimethyl-N-[(2,4,6-trimethylphenyl)methyl]anilino]-N-pyridin-3-ylacetamide;2-[N-[(2-isocyanophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide
C116H120Cl2N16O6 — CID 161154550
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[N-[(4-acetylphenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[N-[(2-chlorophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[N-[(4-chlorophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[2,5-dimethyl-N-[(2,4,6-trimethylphenyl)methyl]anilino]-N-pyridin-3-ylacetamide;2-[N-[(2-isocyanophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide
SMILESCC(=O)c1ccc(CN(CC(=O)Nc2cccnc2)c2cc(C)ccc2C)cc1.Cc1cc(C)c(CN(CC(=O)Nc2cccnc2)c2cc(C)ccc2C)c(C)c1.Cc1ccc(C)c(N(CC(=O)Nc2cccnc2)Cc2ccc(Cl)cc2)c1.Cc1ccc(C)c(N(CC(=O)Nc2cccnc2)Cc2ccccc2Cl)c1.[C-]#[N+]c1ccccc1CN(CC(=O)Nc1cccnc1)c1cc(C)ccc1C
InChIInChI=1S/C25H29N3O.C24H25N3O2.C23H22N4O.2C22H22ClN3O/c1-17-8-9-19(3)24(13-17)28(15-23-20(4)11-18(2)12-21(23)5)16-25(29)27-22-7-6-10-26-14-22;1-17-6-7-18(2)23(13-17)27(15-20-8-10-21(11-9-20)19(3)28)16-24(29)26-22-5-4-12-25-14-22;1-17-10-11-18(2)22(13-17)27(15-19-7-4-5-9-21(19)24-3)16-23(28)26-20-8-6-12-25-14-20;1-16-5-6-17(2)21(12-16)26(14-18-7-9-19(23)10-8-18)15-22(27)25-20-4-3-11-24-13-20;1-16-9-10-17(2)21(12-16)26(14-18-6-3-4-8-20(18)23)15-22(27)25-19-7-5-11-24-13-19/h6-14H,15-16H2,1-5H3,(H,27,29);4-14H,15-16H2,1-3H3,(H,26,29);4-14H,15-16H2,1-2H3,(H,26,28);2*3-13H,14-15H2,1-2H3,(H,25,27)
InChIKeyUPCVEUVEVYTZCJ-UHFFFAOYSA-N
MW1905.25 g/mol
LogP24.70
Rot. Bonds31
About 2-[N-[(4-acetylphenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[N-[(2-chlorophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[N-[(4-chlorophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[2,5-dimethyl-N-[(2,4,6-trimethylphenyl)methyl]anilino]-N-pyridin-3-ylacetamide;2-[N-[(2-isocyanophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide
2-[N-[(4-acetylphenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[N-[(2-chlorophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[N-[(4-chlorophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[2,5-dimethyl-N-[(2,4,6-trimethylphenyl)methyl]anilino]-N-pyridin-3-ylacetamide;2-[N-[(2-isocyanophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide (PubChem CID 161154550) has the molecular formula C116H120Cl2N16O6 and a molecular weight of 1905.25 g/mol. Its IUPAC name is 2-[N-[(4-acetylphenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[N-[(2-chlorophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[N-[(4-chlorophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[2,5-dimethyl-N-[(2,4,6-trimethylphenyl)methyl]anilino]-N-pyridin-3-ylacetamide;2-[N-[(2-isocyanophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide.
Molecular Properties
| Compound Name | 2-[N-[(4-acetylphenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[N-[(2-chlorophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[N-[(4-chlorophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[2,5-dimethyl-N-[(2,4,6-trimethylphenyl)methyl]anilino]-N-pyridin-3-ylacetamide;2-[N-[(2-isocyanophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide |
|---|---|
| PubChem CID | 161154550 |
| Molecular Formula | C116H120Cl2N16O6 |
| Molecular Weight | 1905.25 g/mol |
| Exact Mass | 1902.90 |
| IUPAC Name | 2-[N-[(4-acetylphenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[N-[(2-chlorophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[N-[(4-chlorophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[2,5-dimethyl-N-[(2,4,6-trimethylphenyl)methyl]anilino]-N-pyridin-3-ylacetamide;2-[N-[(2-isocyanophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide |
| SMILES | CC(=O)c1ccc(CN(CC(=O)Nc2cccnc2)c2cc(C)ccc2C)cc1.Cc1cc(C)c(CN(CC(=O)Nc2cccnc2)c2cc(C)ccc2C)c(C)c1.Cc1ccc(C)c(N(CC(=O)Nc2cccnc2)Cc2ccc(Cl)cc2)c1.Cc1ccc(C)c(N(CC(=O)Nc2cccnc2)Cc2ccccc2Cl)c1.[C-]#[N+]c1ccccc1CN(CC(=O)Nc1cccnc1)c1cc(C)ccc1C |
| InChI | InChI=1S/C25H29N3O.C24H25N3O2.C23H22N4O.2C22H22ClN3O/c1-17-8-9-19(3)24(13-17)28(15-23-20(4)11-18(2)12-21(23)5)16-25(29)27-22-7-6-10-26-14-22;1-17-6-7-18(2)23(13-17)27(15-20-8-10-21(11-9-20)19(3)28)16-24(29)26-22-5-4-12-25-14-22;1-17-10-11-18(2)22(13-17)27(15-19-7-4-5-9-21(19)24-3)16-23(28)26-20-8-6-12-25-14-20;1-16-5-6-17(2)21(12-16)26(14-18-7-9-19(23)10-8-18)15-22(27)25-20-4-3-11-24-13-20;1-16-9-10-17(2)21(12-16)26(14-18-6-3-4-8-20(18)23)15-22(27)25-19-7-5-11-24-13-19/h6-14H,15-16H2,1-5H3,(H,27,29);4-14H,15-16H2,1-3H3,(H,26,29);4-14H,15-16H2,1-2H3,(H,26,28);2*3-13H,14-15H2,1-2H3,(H,25,27) |
| InChIKey | UPCVEUVEVYTZCJ-UHFFFAOYSA-N |
| XLogP | 24.70 |
| TPSA | 247.58 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 140 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1905.25 |
| LogP ≤ 5 | 24.70 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[N-[(4-acetylphenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[N-[(2-chlorophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[N-[(4-chlorophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[2,5-dimethyl-N-[(2,4,6-trimethylphenyl)methyl]anilino]-N-pyridin-3-ylacetamide;2-[N-[(2-isocyanophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide?
The IUPAC name of 2-[N-[(4-acetylphenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[N-[(2-chlorophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[N-[(4-chlorophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[2,5-dimethyl-N-[(2,4,6-trimethylphenyl)methyl]anilino]-N-pyridin-3-ylacetamide;2-[N-[(2-isocyanophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide (CID 161154550) is 2-[N-[(4-acetylphenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[N-[(2-chlorophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[N-[(4-chlorophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[2,5-dimethyl-N-[(2,4,6-trimethylphenyl)methyl]anilino]-N-pyridin-3-ylacetamide;2-[N-[(2-isocyanophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide.
What is the SMILES notation for 2-[N-[(4-acetylphenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[N-[(2-chlorophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[N-[(4-chlorophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[2,5-dimethyl-N-[(2,4,6-trimethylphenyl)methyl]anilino]-N-pyridin-3-ylacetamide;2-[N-[(2-isocyanophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide?
The canonical SMILES for 2-[N-[(4-acetylphenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[N-[(2-chlorophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[N-[(4-chlorophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[2,5-dimethyl-N-[(2,4,6-trimethylphenyl)methyl]anilino]-N-pyridin-3-ylacetamide;2-[N-[(2-isocyanophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide is CC(=O)c1ccc(CN(CC(=O)Nc2cccnc2)c2cc(C)ccc2C)cc1.Cc1cc(C)c(CN(CC(=O)Nc2cccnc2)c2cc(C)ccc2C)c(C)c1.Cc1ccc(C)c(N(CC(=O)Nc2cccnc2)Cc2ccc(Cl)cc2)c1.Cc1ccc(C)c(N(CC(=O)Nc2cccnc2)Cc2ccccc2Cl)c1.[C-]#[N+]c1ccccc1CN(CC(=O)Nc1cccnc1)c1cc(C)ccc1C.
What is the InChIKey of 2-[N-[(4-acetylphenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[N-[(2-chlorophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[N-[(4-chlorophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[2,5-dimethyl-N-[(2,4,6-trimethylphenyl)methyl]anilino]-N-pyridin-3-ylacetamide;2-[N-[(2-isocyanophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide?
The InChIKey is UPCVEUVEVYTZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O.C24H25N3O2.C23H22N4O.2C22H22ClN3O/c1-17-8-9-19(3)24(13-17)28(15-23-20(4)11-18(2)12-21(23)5)16-25(29)27-22-7-6-10-26-14-22;1-17-6-7-18(2)23(13-17)27(15-20-8-10-21(11-9-20)19(3)28)16-24(29)26-22-5-4-12-25-14-22;1-17-10-11-18(2)22(13-17)27(15-19-7-4-5-9-21(19)24-3)16-23(28)26-20-8-6-12-25-14-20;1-16-5-6-17(2)21(12-16)26(14-18-7-9-19(23)10-8-18)15-22(27)25-20-4-3-11-24-13-20;1-16-9-10-17(2)21(12-16)26(14-18-6-3-4-8-20(18)23)15-22(27)25-19-7-5-11-24-13-19/h6-14H,15-16H2,1-5H3,(H,27,29);4-14H,15-16H2,1-3H3,(H,26,29);4-14H,15-16H2,1-2H3,(H,26,28);2*3-13H,14-15H2,1-2H3,(H,25,27).
What are the key properties of 2-[N-[(4-acetylphenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[N-[(2-chlorophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[N-[(4-chlorophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[2,5-dimethyl-N-[(2,4,6-trimethylphenyl)methyl]anilino]-N-pyridin-3-ylacetamide;2-[N-[(2-isocyanophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide?
2-[N-[(4-acetylphenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[N-[(2-chlorophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[N-[(4-chlorophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[2,5-dimethyl-N-[(2,4,6-trimethylphenyl)methyl]anilino]-N-pyridin-3-ylacetamide;2-[N-[(2-isocyanophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide has a molecular weight of 1905.25 g/mol, XLogP of 24.70, 31 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(4-acetylphenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[N-[(2-chlorophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[N-[(4-chlorophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide;2-[2,5-dimethyl-N-[(2,4,6-trimethylphenyl)methyl]anilino]-N-pyridin-3-ylacetamide;2-[N-[(2-isocyanophenyl)methyl]-2,5-dimethylanilino]-N-pyridin-3-ylacetamide is sourced from PubChem (CID 161154550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161154550 — identifiers, structure, computed properties (public domain)
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