N-[2-(2-hexoxyethoxy)ethyl]-4-(3-methylbutyl)benzamide

C₂₂H₃₇NO₃ — CID 157074659

About N-[2-(2-hexoxyethoxy)ethyl]-4-(3-methylbutyl)benzamide

N-[2-(2-hexoxyethoxy)ethyl]-4-(3-methylbutyl)benzamide (PubChem CID 157074659) has the molecular formula C₂₂H₃₇NO₃ and a molecular weight of 363.54 g/mol. Its IUPAC name is N-[2-(2-hexoxyethoxy)ethyl]-4-(3-methylbutyl)benzamide.

Molecular Properties

• Compound Name: N-[2-(2-hexoxyethoxy)ethyl]-4-(3-methylbutyl)benzamide
• PubChem CID: 157074659
• Molecular Formula: C₂₂H₃₇NO₃
• Molecular Weight: 363.54 g/mol
• Exact Mass: 363.28
• IUPAC Name: N-[2-(2-hexoxyethoxy)ethyl]-4-(3-methylbutyl)benzamide
• SMILES: CCCCCCOCCOCCNC(=O)c1ccc(CCC(C)C)cc1
• InChI: InChI=1S/C22H37NO3/c1-4-5-6-7-15-25-17-18-26-16-14-23-22(24)21-12-10-20(11-13-21)9-8-19(2)3/h10-13,19H,4-9,14-18H2,1-3H3,(H,23,24)
• InChIKey: FEPAKRDRMSFGCJ-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.54
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hexoxyethoxy)ethyl]-4-(3-methylbutyl)benzamide?

The IUPAC name of N-[2-(2-hexoxyethoxy)ethyl]-4-(3-methylbutyl)benzamide (CID 157074659) is N-[2-(2-hexoxyethoxy)ethyl]-4-(3-methylbutyl)benzamide.

What is the SMILES notation for N-[2-(2-hexoxyethoxy)ethyl]-4-(3-methylbutyl)benzamide?

The canonical SMILES for N-[2-(2-hexoxyethoxy)ethyl]-4-(3-methylbutyl)benzamide is CCCCCCOCCOCCNC(=O)c1ccc(CCC(C)C)cc1.

What is the InChIKey of N-[2-(2-hexoxyethoxy)ethyl]-4-(3-methylbutyl)benzamide?

The InChIKey is FEPAKRDRMSFGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO3/c1-4-5-6-7-15-25-17-18-26-16-14-23-22(24)21-12-10-20(11-13-21)9-8-19(2)3/h10-13,19H,4-9,14-18H2,1-3H3,(H,23,24).

What are the key properties of N-[2-(2-hexoxyethoxy)ethyl]-4-(3-methylbutyl)benzamide?

N-[2-(2-hexoxyethoxy)ethyl]-4-(3-methylbutyl)benzamide has a molecular weight of 363.54 g/mol, XLogP of 4.62, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-hexoxyethoxy)ethyl]-4-(3-methylbutyl)benzamide is sourced from PubChem (CID 157074659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157074659 — identifiers, structure, computed properties (public domain)

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