2-[4-(diethylamino)-2-methylphenyl]imino-2-[2-(3-dodecoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide

C42H59N5O5S — CID 20722344

About 2-[4-(diethylamino)-2-methylphenyl]imino-2-[2-(3-dodecoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide

2-[4-(diethylamino)-2-methylphenyl]imino-2-[2-(3-dodecoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 20722344) has the molecular formula C42H59N5O5S and a molecular weight of 746.03 g/mol. Its IUPAC name is 2-[4-(diethylamino)-2-methylphenyl]imino-2-[2-(3-dodecoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-(diethylamino)-2-methylphenyl]imino-2-[2-(3-dodecoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 20722344
• Molecular Formula: C42H59N5O5S
• Molecular Weight: 746.03 g/mol
• Exact Mass: 745.42
• IUPAC Name: 2-[4-(diethylamino)-2-methylphenyl]imino-2-[2-(3-dodecoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide
• SMILES: CCCCCCCCCCCCOCCCN1C(/C(=N/c2ccc(N(CC)CC)cc2C)C(=O)Nc2ccccc2OC)=Nc2ccccc2S1(=O)=O
• InChI: InChI=1S/C42H59N5O5S/c1-6-9-10-11-12-13-14-15-16-21-30-52-31-22-29-47-41(44-37-24-18-20-26-39(37)53(47,49)50)40(42(48)45-36-23-17-19-25-38(36)51-5)43-35-28-27-34(32-33(35)4)46(7-2)8-3/h17-20,23-28,32H,6-16,21-22,29-31H2,1-5H3,(H,45,48)/b43-40-
• InChIKey: GJFQVWMPUWUGPW-SATDTQGDSA-N
• XLogP: 9.62
• TPSA: 112.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.03
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)-2-methylphenyl]imino-2-[2-(3-dodecoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide?

The IUPAC name of 2-[4-(diethylamino)-2-methylphenyl]imino-2-[2-(3-dodecoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide (CID 20722344) is 2-[4-(diethylamino)-2-methylphenyl]imino-2-[2-(3-dodecoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[4-(diethylamino)-2-methylphenyl]imino-2-[2-(3-dodecoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide?

The canonical SMILES for 2-[4-(diethylamino)-2-methylphenyl]imino-2-[2-(3-dodecoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide is CCCCCCCCCCCCOCCCN1C(/C(=N/c2ccc(N(CC)CC)cc2C)C(=O)Nc2ccccc2OC)=Nc2ccccc2S1(=O)=O.

What is the InChIKey of 2-[4-(diethylamino)-2-methylphenyl]imino-2-[2-(3-dodecoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide?

The InChIKey is GJFQVWMPUWUGPW-SATDTQGDSA-N. The full InChI is InChI=1S/C42H59N5O5S/c1-6-9-10-11-12-13-14-15-16-21-30-52-31-22-29-47-41(44-37-24-18-20-26-39(37)53(47,49)50)40(42(48)45-36-23-17-19-25-38(36)51-5)43-35-28-27-34(32-33(35)4)46(7-2)8-3/h17-20,23-28,32H,6-16,21-22,29-31H2,1-5H3,(H,45,48)/b43-40-.

What are the key properties of 2-[4-(diethylamino)-2-methylphenyl]imino-2-[2-(3-dodecoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide?

2-[4-(diethylamino)-2-methylphenyl]imino-2-[2-(3-dodecoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 746.03 g/mol, XLogP of 9.62, 23 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(diethylamino)-2-methylphenyl]imino-2-[2-(3-dodecoxypropyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 20722344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).