[1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3,3-dimethylbutan-2-yl]urea

C₁₈H₃₀N₂O₄ — CID 123390795

About [1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3,3-dimethylbutan-2-yl]urea

[1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3,3-dimethylbutan-2-yl]urea (PubChem CID 123390795) has the molecular formula C₁₈H₃₀N₂O₄ and a molecular weight of 338.45 g/mol. Its IUPAC name is [1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3,3-dimethylbutan-2-yl]urea.

Molecular Properties

• Compound Name: [1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3,3-dimethylbutan-2-yl]urea
• PubChem CID: 123390795
• Molecular Formula: C₁₈H₃₀N₂O₄
• Molecular Weight: 338.45 g/mol
• Exact Mass: 338.22
• IUPAC Name: [1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3,3-dimethylbutan-2-yl]urea
• SMILES: COCCCOc1cc(CC(NC(N)=O)C(C)(C)C)ccc1OC
• InChI: InChI=1S/C18H30N2O4/c1-18(2,3)16(20-17(19)21)12-13-7-8-14(23-5)15(11-13)24-10-6-9-22-4/h7-8,11,16H,6,9-10,12H2,1-5H3,(H3,19,20,21)
• InChIKey: BCZFBGAJHAXABX-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 82.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.45
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3,3-dimethylbutan-2-yl]urea?

The IUPAC name of [1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3,3-dimethylbutan-2-yl]urea (CID 123390795) is [1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3,3-dimethylbutan-2-yl]urea.

What is the SMILES notation for [1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3,3-dimethylbutan-2-yl]urea?

The canonical SMILES for [1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3,3-dimethylbutan-2-yl]urea is COCCCOc1cc(CC(NC(N)=O)C(C)(C)C)ccc1OC.

What is the InChIKey of [1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3,3-dimethylbutan-2-yl]urea?

The InChIKey is BCZFBGAJHAXABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O4/c1-18(2,3)16(20-17(19)21)12-13-7-8-14(23-5)15(11-13)24-10-6-9-22-4/h7-8,11,16H,6,9-10,12H2,1-5H3,(H3,19,20,21).

What are the key properties of [1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3,3-dimethylbutan-2-yl]urea?

[1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3,3-dimethylbutan-2-yl]urea has a molecular weight of 338.45 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-methoxy-3-(3-methoxypropoxy)phenyl]-3,3-dimethylbutan-2-yl]urea is sourced from PubChem (CID 123390795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123390795 — identifiers, structure, computed properties (public domain)

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