2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[[4-(6-methylbenzotriazol-1-yl)-3-(2-methylphenyl)imino-5-oxopyrazolidin-1-yl]methyl]phenyl]acetamide

C42H49N7O3 — CID 136918627

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[[4-(6-methylbenzotriazol-1-yl)-3-(2-methylphenyl)imino-5-oxopyrazolidin-1-yl]methyl]phenyl]acetamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[[4-(6-methylbenzotriazol-1-yl)-3-(2-methylphenyl)imino-5-oxopyrazolidin-1-yl]methyl]phenyl]acetamide (PubChem CID 136918627) has the molecular formula C42H49N7O3 and a molecular weight of 699.90 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[[4-(6-methylbenzotriazol-1-yl)-3-(2-methylphenyl)imino-5-oxopyrazolidin-1-yl]methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[[4-(6-methylbenzotriazol-1-yl)-3-(2-methylphenyl)imino-5-oxopyrazolidin-1-yl]methyl]phenyl]acetamide
• PubChem CID: 136918627
• Molecular Formula: C42H49N7O3
• Molecular Weight: 699.90 g/mol
• Exact Mass: 699.39
• IUPAC Name: 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[[4-(6-methylbenzotriazol-1-yl)-3-(2-methylphenyl)imino-5-oxopyrazolidin-1-yl]methyl]phenyl]acetamide
• SMILES: CCC(C)(C)c1ccc(OCC(=O)Nc2ccc(CN3N/C(=N\c4ccccc4C)C(n4nnc5ccc(C)cc54)C3=O)cc2)c(C(C)(C)CC)c1
• InChI: InChI=1S/C42H49N7O3/c1-9-41(5,6)30-18-22-36(32(24-30)42(7,8)10-2)52-26-37(50)43-31-19-16-29(17-20-31)25-48-40(51)38(39(46-48)44-33-14-12-11-13-28(33)4)49-35-23-27(3)15-21-34(35)45-47-49/h11-24,38H,9-10,25-26H2,1-8H3,(H,43,50)(H,44,46)
• InChIKey: AGQDENZHWHWLBC-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 113.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.90
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[[4-(6-methylbenzotriazol-1-yl)-3-(2-methylphenyl)imino-5-oxopyrazolidin-1-yl]methyl]phenyl]acetamide?

The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[[4-(6-methylbenzotriazol-1-yl)-3-(2-methylphenyl)imino-5-oxopyrazolidin-1-yl]methyl]phenyl]acetamide (CID 136918627) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[[4-(6-methylbenzotriazol-1-yl)-3-(2-methylphenyl)imino-5-oxopyrazolidin-1-yl]methyl]phenyl]acetamide.

What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[[4-(6-methylbenzotriazol-1-yl)-3-(2-methylphenyl)imino-5-oxopyrazolidin-1-yl]methyl]phenyl]acetamide?

The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[[4-(6-methylbenzotriazol-1-yl)-3-(2-methylphenyl)imino-5-oxopyrazolidin-1-yl]methyl]phenyl]acetamide is CCC(C)(C)c1ccc(OCC(=O)Nc2ccc(CN3N/C(=N\c4ccccc4C)C(n4nnc5ccc(C)cc54)C3=O)cc2)c(C(C)(C)CC)c1.

What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[[4-(6-methylbenzotriazol-1-yl)-3-(2-methylphenyl)imino-5-oxopyrazolidin-1-yl]methyl]phenyl]acetamide?

The InChIKey is AGQDENZHWHWLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49N7O3/c1-9-41(5,6)30-18-22-36(32(24-30)42(7,8)10-2)52-26-37(50)43-31-19-16-29(17-20-31)25-48-40(51)38(39(46-48)44-33-14-12-11-13-28(33)4)49-35-23-27(3)15-21-34(35)45-47-49/h11-24,38H,9-10,25-26H2,1-8H3,(H,43,50)(H,44,46).

What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[[4-(6-methylbenzotriazol-1-yl)-3-(2-methylphenyl)imino-5-oxopyrazolidin-1-yl]methyl]phenyl]acetamide?

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[[4-(6-methylbenzotriazol-1-yl)-3-(2-methylphenyl)imino-5-oxopyrazolidin-1-yl]methyl]phenyl]acetamide has a molecular weight of 699.90 g/mol, XLogP of 8.26, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[[4-(6-methylbenzotriazol-1-yl)-3-(2-methylphenyl)imino-5-oxopyrazolidin-1-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 136918627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).