5-tert-butyl-2-methylaniline;ethyl 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate

C29H43N3O5S — CID 90952255

About 5-tert-butyl-2-methylaniline;ethyl 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate

5-tert-butyl-2-methylaniline;ethyl 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate (PubChem CID 90952255) has the molecular formula C29H43N3O5S and a molecular weight of 545.75 g/mol. Its IUPAC name is 5-tert-butyl-2-methylaniline;ethyl 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate.

Molecular Properties

• Compound Name: 5-tert-butyl-2-methylaniline;ethyl 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate
• PubChem CID: 90952255
• Molecular Formula: C29H43N3O5S
• Molecular Weight: 545.75 g/mol
• Exact Mass: 545.29
• IUPAC Name: 5-tert-butyl-2-methylaniline;ethyl 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate
• SMILES: CCCCOCCCN1C(CC(=O)OCC)=Nc2ccccc2S1(=O)=O.Cc1ccc(C(C)(C)C)cc1N
• InChI: InChI=1S/C18H26N2O5S.C11H17N/c1-3-5-12-24-13-8-11-20-17(14-18(21)25-4-2)19-15-9-6-7-10-16(15)26(20,22)23;1-8-5-6-9(7-10(8)12)11(2,3)4/h6-7,9-10H,3-5,8,11-14H2,1-2H3;5-7H,12H2,1-4H3
• InChIKey: NXAJJCGVKDAAOQ-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 111.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.75
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methylaniline;ethyl 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate?

The IUPAC name of 5-tert-butyl-2-methylaniline;ethyl 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate (CID 90952255) is 5-tert-butyl-2-methylaniline;ethyl 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate.

What is the SMILES notation for 5-tert-butyl-2-methylaniline;ethyl 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate?

The canonical SMILES for 5-tert-butyl-2-methylaniline;ethyl 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate is CCCCOCCCN1C(CC(=O)OCC)=Nc2ccccc2S1(=O)=O.Cc1ccc(C(C)(C)C)cc1N.

What is the InChIKey of 5-tert-butyl-2-methylaniline;ethyl 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate?

The InChIKey is NXAJJCGVKDAAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S.C11H17N/c1-3-5-12-24-13-8-11-20-17(14-18(21)25-4-2)19-15-9-6-7-10-16(15)26(20,22)23;1-8-5-6-9(7-10(8)12)11(2,3)4/h6-7,9-10H,3-5,8,11-14H2,1-2H3;5-7H,12H2,1-4H3.

What are the key properties of 5-tert-butyl-2-methylaniline;ethyl 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate?

5-tert-butyl-2-methylaniline;ethyl 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate has a molecular weight of 545.75 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-2-methylaniline;ethyl 2-[2-(3-butoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]acetate is sourced from PubChem (CID 90952255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).