N-(3,3-dimethylbutyl)-4-hexoxybenzamide

C₁₉H₃₁NO₂ — CID 10979664

About N-(3,3-dimethylbutyl)-4-hexoxybenzamide

N-(3,3-dimethylbutyl)-4-hexoxybenzamide (PubChem CID 10979664) has the molecular formula C₁₉H₃₁NO₂ and a molecular weight of 305.46 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-4-hexoxybenzamide.

Molecular Properties

• Compound Name: N-(3,3-dimethylbutyl)-4-hexoxybenzamide
• PubChem CID: 10979664
• Molecular Formula: C₁₉H₃₁NO₂
• Molecular Weight: 305.46 g/mol
• Exact Mass: 305.24
• IUPAC Name: N-(3,3-dimethylbutyl)-4-hexoxybenzamide
• SMILES: CCCCCCOc1ccc(C(=O)NCCC(C)(C)C)cc1
• InChI: InChI=1S/C19H31NO2/c1-5-6-7-8-15-22-17-11-9-16(10-12-17)18(21)20-14-13-19(2,3)4/h9-12H,5-8,13-15H2,1-4H3,(H,20,21)
• InChIKey: JPQPUSQXWSSOFH-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	305.46
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-4-hexoxybenzamide?

The IUPAC name of N-(3,3-dimethylbutyl)-4-hexoxybenzamide (CID 10979664) is N-(3,3-dimethylbutyl)-4-hexoxybenzamide.

What is the SMILES notation for N-(3,3-dimethylbutyl)-4-hexoxybenzamide?

The canonical SMILES for N-(3,3-dimethylbutyl)-4-hexoxybenzamide is CCCCCCOc1ccc(C(=O)NCCC(C)(C)C)cc1.

What is the InChIKey of N-(3,3-dimethylbutyl)-4-hexoxybenzamide?

The InChIKey is JPQPUSQXWSSOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2/c1-5-6-7-8-15-22-17-11-9-16(10-12-17)18(21)20-14-13-19(2,3)4/h9-12H,5-8,13-15H2,1-4H3,(H,20,21).

What are the key properties of N-(3,3-dimethylbutyl)-4-hexoxybenzamide?

N-(3,3-dimethylbutyl)-4-hexoxybenzamide has a molecular weight of 305.46 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,3-dimethylbutyl)-4-hexoxybenzamide is sourced from PubChem (CID 10979664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 10979664 — identifiers, structure, computed properties (public domain)

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