(2Z)-2-(tert-butyldiazenyl)-2-hydrazinylidene-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide

C20H32BN5O3 — CID 162725371

About (2Z)-2-(tert-butyldiazenyl)-2-hydrazinylidene-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide

(2Z)-2-(tert-butyldiazenyl)-2-hydrazinylidene-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide (PubChem CID 162725371) has the molecular formula C20H32BN5O3 and a molecular weight of 401.32 g/mol. Its IUPAC name is (2Z)-2-(tert-butyldiazenyl)-2-hydrazinylidene-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: (2Z)-2-(tert-butyldiazenyl)-2-hydrazinylidene-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide
• PubChem CID: 162725371
• Molecular Formula: C20H32BN5O3
• Molecular Weight: 401.32 g/mol
• Exact Mass: 401.26
• IUPAC Name: (2Z)-2-(tert-butyldiazenyl)-2-hydrazinylidene-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide
• SMILES: Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CNC(=O)C(=N/N)/N=N/C(C)(C)C
• InChI: InChI=1S/C20H32BN5O3/c1-13-11-15(21-28-19(5,6)20(7,8)29-21)10-9-14(13)12-23-17(27)16(24-22)25-26-18(2,3)4/h9-11H,12,22H2,1-8H3,(H,23,27)/b24-16-,26-25+
• InChIKey: GFJMXXQLWOEQCF-SFFYKXJYSA-N
• XLogP: 2.43
• TPSA: 110.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.32
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(tert-butyldiazenyl)-2-hydrazinylidene-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide?

The IUPAC name of (2Z)-2-(tert-butyldiazenyl)-2-hydrazinylidene-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide (CID 162725371) is (2Z)-2-(tert-butyldiazenyl)-2-hydrazinylidene-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide.

What is the SMILES notation for (2Z)-2-(tert-butyldiazenyl)-2-hydrazinylidene-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide?

The canonical SMILES for (2Z)-2-(tert-butyldiazenyl)-2-hydrazinylidene-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide is Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1CNC(=O)C(=N/N)/N=N/C(C)(C)C.

What is the InChIKey of (2Z)-2-(tert-butyldiazenyl)-2-hydrazinylidene-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide?

The InChIKey is GFJMXXQLWOEQCF-SFFYKXJYSA-N. The full InChI is InChI=1S/C20H32BN5O3/c1-13-11-15(21-28-19(5,6)20(7,8)29-21)10-9-14(13)12-23-17(27)16(24-22)25-26-18(2,3)4/h9-11H,12,22H2,1-8H3,(H,23,27)/b24-16-,26-25+.

What are the key properties of (2Z)-2-(tert-butyldiazenyl)-2-hydrazinylidene-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide?

(2Z)-2-(tert-butyldiazenyl)-2-hydrazinylidene-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide has a molecular weight of 401.32 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-(tert-butyldiazenyl)-2-hydrazinylidene-N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 162725371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).