C124H267N19O53 — CID 161180658
4-methoxybutan-2-one;N-(4-methoxybutyl)acetamide;4-methoxybutyl N-methylcarbamate;1-(4-methoxybutyl)-3-methylurea;N-(2-methoxyethyl)acetamide;bis(2-methoxyethyl N-methylcarbamate);2-methoxyethyl methyl carbonate;1-(2-methoxyethyl)-3-methylurea;6-methoxyhexan-2-one;N-(methoxymethyl)acetamide;2-methoxy-N-methylacetamide;4-methoxy-N-methylbutanamide;5-methoxy-N-methylpentanamide;3-methoxy-N-methylpropanamide;5-methoxypentan-2-one;1-methoxypropan-2-one;N-(3-methoxypropyl)acetamide;bis(3-methoxypropyl N-methylcarbamate);3-methoxypropyl methyl carbonate;1-(3-methoxypropyl)-3-methylurea (PubChem CID 161180658) has the molecular formula C124H267N19O53 and a molecular weight of 2872.58 g/mol. Its IUPAC name is 4-methoxybutan-2-one;N-(4-methoxybutyl)acetamide;4-methoxybutyl N-methylcarbamate;1-(4-methoxybutyl)-3-methylurea;N-(2-methoxyethyl)acetamide;bis(2-methoxyethyl N-methylcarbamate);2-methoxyethyl methyl carbonate;1-(2-methoxyethyl)-3-methylurea;6-methoxyhexan-2-one;N-(methoxymethyl)acetamide;2-methoxy-N-methylacetamide;4-methoxy-N-methylbutanamide;5-methoxy-N-methylpentanamide;3-methoxy-N-methylpropanamide;5-methoxypentan-2-one;1-methoxypropan-2-one;N-(3-methoxypropyl)acetamide;bis(3-methoxypropyl N-methylcarbamate);3-methoxypropyl methyl carbonate;1-(3-methoxypropyl)-3-methylurea.
| Compound Name | 4-methoxybutan-2-one;N-(4-methoxybutyl)acetamide;4-methoxybutyl N-methylcarbamate;1-(4-methoxybutyl)-3-methylurea;N-(2-methoxyethyl)acetamide;bis(2-methoxyethyl N-methylcarbamate);2-methoxyethyl methyl carbonate;1-(2-methoxyethyl)-3-methylurea;6-methoxyhexan-2-one;N-(methoxymethyl)acetamide;2-methoxy-N-methylacetamide;4-methoxy-N-methylbutanamide;5-methoxy-N-methylpentanamide;3-methoxy-N-methylpropanamide;5-methoxypentan-2-one;1-methoxypropan-2-one;N-(3-methoxypropyl)acetamide;bis(3-methoxypropyl N-methylcarbamate);3-methoxypropyl methyl carbonate;1-(3-methoxypropyl)-3-methylurea |
|---|---|
| PubChem CID | 161180658 |
| Molecular Formula | C124H267N19O53 |
| Molecular Weight | 2872.58 g/mol |
| Exact Mass | 2870.88 |
| IUPAC Name | 4-methoxybutan-2-one;N-(4-methoxybutyl)acetamide;4-methoxybutyl N-methylcarbamate;1-(4-methoxybutyl)-3-methylurea;N-(2-methoxyethyl)acetamide;bis(2-methoxyethyl N-methylcarbamate);2-methoxyethyl methyl carbonate;1-(2-methoxyethyl)-3-methylurea;6-methoxyhexan-2-one;N-(methoxymethyl)acetamide;2-methoxy-N-methylacetamide;4-methoxy-N-methylbutanamide;5-methoxy-N-methylpentanamide;3-methoxy-N-methylpropanamide;5-methoxypentan-2-one;1-methoxypropan-2-one;N-(3-methoxypropyl)acetamide;bis(3-methoxypropyl N-methylcarbamate);3-methoxypropyl methyl carbonate;1-(3-methoxypropyl)-3-methylurea |
| SMILES | CNC(=O)CCCCOC.CNC(=O)CCCOC.CNC(=O)CCOC.CNC(=O)COC.CNC(=O)NCCCCOC.CNC(=O)NCCCOC.CNC(=O)NCCOC.CNC(=O)OCCCCOC.CNC(=O)OCCCOC.CNC(=O)OCCCOC.CNC(=O)OCCOC.CNC(=O)OCCOC.COCC(C)=O.COCCC(C)=O.COCCCC(C)=O.COCCCCC(C)=O.COCCCCNC(C)=O.COCCCNC(C)=O.COCCCOC(=O)OC.COCCNC(C)=O.COCCOC(=O)OC.COCNC(C)=O |
| InChI | InChI=1S/C7H16N2O2.C7H15NO3.2C7H15NO2.C7H14O2.C6H14N2O2.2C6H13NO3.2C6H13NO2.C6H12O4.C6H12O2.C5H12N2O2.2C5H11NO3.2C5H11NO2.C5H10O4.C5H10O2.2C4H9NO2.C4H8O2/c1-8-7(10)9-5-3-4-6-11-2;1-8-7(9)11-6-4-3-5-10-2;1-8-7(9)5-3-4-6-10-2;1-7(9)8-5-3-4-6-10-2;1-7(8)5-3-4-6-9-2;1-7-6(9)8-4-3-5-10-2;2*1-7-6(8)10-5-3-4-9-2;1-7-6(8)4-3-5-9-2;1-6(8)7-4-3-5-9-2;1-8-4-3-5-10-6(7)9-2;1-6(7)4-3-5-8-2;1-6-5(8)7-3-4-9-2;2*1-6-5(7)9-4-3-8-2;1-6-5(7)3-4-8-2;1-5(7)6-3-4-8-2;1-7-3-4-9-5(6)8-2;1-5(6)3-4-7-2;1-5-4(6)3-7-2;1-4(6)5-3-7-2;1-4(5)3-6-2/h3-6H2,1-2H3,(H2,8,9,10);3-6H2,1-2H3,(H,8,9);2*3-6H2,1-2H3,(H,8,9);3-6H2,1-2H3;3-5H2,1-2H3,(H2,7,8,9);2*3-5H2,1-2H3,(H,7,8);2*3-5H2,1-2H3,(H,7,8);3-5H2,1-2H3;3-5H2,1-2H3;3-4H2,1-2H3,(H2,6,7,8);2*3-4H2,1-2H3,(H,6,7);2*3-4H2,1-2H3,(H,6,7);3-4H2,1-2H3;3-4H2,1-2H3;2*3H2,1-2H3,(H,5,6);3H2,1-2H3 |
| InChIKey | USKDKJFPLIKSND-UHFFFAOYSA-N |
| XLogP | 5.87 |
| TPSA | 890.24 Ų |
| H-Bond Donors | 19 |
| H-Bond Acceptors | 53 |
| Rotatable Bonds | 80 |
| Heavy Atoms | 196 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2872.58 |
| LogP ≤ 5 | 5.87 |
| H-Bond Donors ≤ 5 | 19 |
| H-Bond Acceptors ≤ 10 | 53 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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