1-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea

C₂₁H₂₈N₂O₂ — CID 112972107

About 1-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea

1-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea (PubChem CID 112972107) has the molecular formula C₂₁H₂₈N₂O₂ and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea.

Molecular Properties

• Compound Name: 1-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea
• PubChem CID: 112972107
• Molecular Formula: C₂₁H₂₈N₂O₂
• Molecular Weight: 340.47 g/mol
• Exact Mass: 340.22
• IUPAC Name: 1-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea
• SMILES: CCc1ccc(OCCNC(=O)Nc2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C21H28N2O2/c1-5-16-6-12-19(13-7-16)25-15-14-22-20(24)23-18-10-8-17(9-11-18)21(2,3)4/h6-13H,5,14-15H2,1-4H3,(H2,22,23,24)
• InChIKey: MLFPRHIUAQGOMX-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.47
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
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 1-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea?

The IUPAC name of 1-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea (CID 112972107) is 1-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea.

What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea?

The canonical SMILES for 1-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea is CCc1ccc(OCCNC(=O)Nc2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 1-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea?

The InChIKey is MLFPRHIUAQGOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-5-16-6-12-19(13-7-16)25-15-14-22-20(24)23-18-10-8-17(9-11-18)21(2,3)4/h6-13H,5,14-15H2,1-4H3,(H2,22,23,24).

What are the key properties of 1-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea?

1-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea has a molecular weight of 340.47 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea is sourced from PubChem (CID 112972107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 112972107 — identifiers, structure, computed properties (public domain)

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