N'-tert-butyl-3-(cyanomethoxy)-N'-(3,5-dimethylbenzoyl)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide

C29H38BN3O5 — CID 90408042

About N'-tert-butyl-3-(cyanomethoxy)-N'-(3,5-dimethylbenzoyl)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide

N'-tert-butyl-3-(cyanomethoxy)-N'-(3,5-dimethylbenzoyl)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide (PubChem CID 90408042) has the molecular formula C29H38BN3O5 and a molecular weight of 519.45 g/mol. Its IUPAC name is N'-tert-butyl-3-(cyanomethoxy)-N'-(3,5-dimethylbenzoyl)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide.

Molecular Properties

• Compound Name: N'-tert-butyl-3-(cyanomethoxy)-N'-(3,5-dimethylbenzoyl)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
• PubChem CID: 90408042
• Molecular Formula: C29H38BN3O5
• Molecular Weight: 519.45 g/mol
• Exact Mass: 519.29
• IUPAC Name: N'-tert-butyl-3-(cyanomethoxy)-N'-(3,5-dimethylbenzoyl)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
• SMILES: Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)c(OCC#N)c2C)C(C)(C)C)c1
• InChI: InChI=1S/C29H38BN3O5/c1-18-15-19(2)17-21(16-18)26(35)33(27(4,5)6)32-25(34)22-11-12-23(24(20(22)3)36-14-13-31)30-37-28(7,8)29(9,10)38-30/h11-12,15-17H,14H2,1-10H3,(H,32,34)
• InChIKey: YIUJPCXJPWTPPU-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 100.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.45
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-3-(cyanomethoxy)-N'-(3,5-dimethylbenzoyl)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide?

The IUPAC name of N'-tert-butyl-3-(cyanomethoxy)-N'-(3,5-dimethylbenzoyl)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide (CID 90408042) is N'-tert-butyl-3-(cyanomethoxy)-N'-(3,5-dimethylbenzoyl)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide.

What is the SMILES notation for N'-tert-butyl-3-(cyanomethoxy)-N'-(3,5-dimethylbenzoyl)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide?

The canonical SMILES for N'-tert-butyl-3-(cyanomethoxy)-N'-(3,5-dimethylbenzoyl)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide is Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)c(OCC#N)c2C)C(C)(C)C)c1.

What is the InChIKey of N'-tert-butyl-3-(cyanomethoxy)-N'-(3,5-dimethylbenzoyl)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide?

The InChIKey is YIUJPCXJPWTPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38BN3O5/c1-18-15-19(2)17-21(16-18)26(35)33(27(4,5)6)32-25(34)22-11-12-23(24(20(22)3)36-14-13-31)30-37-28(7,8)29(9,10)38-30/h11-12,15-17H,14H2,1-10H3,(H,32,34).

What are the key properties of N'-tert-butyl-3-(cyanomethoxy)-N'-(3,5-dimethylbenzoyl)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide?

N'-tert-butyl-3-(cyanomethoxy)-N'-(3,5-dimethylbenzoyl)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide has a molecular weight of 519.45 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-tert-butyl-3-(cyanomethoxy)-N'-(3,5-dimethylbenzoyl)-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide is sourced from PubChem (CID 90408042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).