1-(4-morpholin-4-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea

C₂₀H₂₆N₄O₂ — CID 46830772

About 1-(4-morpholin-4-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea

1-(4-morpholin-4-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea (PubChem CID 46830772) has the molecular formula C₂₀H₂₆N₄O₂ and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-(4-morpholin-4-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea.

Molecular Properties

• Compound Name: 1-(4-morpholin-4-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea
• PubChem CID: 46830772
• Molecular Formula: C₂₀H₂₆N₄O₂
• Molecular Weight: 354.45 g/mol
• Exact Mass: 354.21
• IUPAC Name: 1-(4-morpholin-4-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea
• SMILES: O=C(NCCCCN1CCOCC1)Nc1ccc(-c2cccnc2)cc1
• InChI: InChI=1S/C20H26N4O2/c25-20(22-10-1-2-11-24-12-14-26-15-13-24)23-19-7-5-17(6-8-19)18-4-3-9-21-16-18/h3-9,16H,1-2,10-15H2,(H2,22,23,25)
• InChIKey: OQMLFRFUQKKZIX-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 66.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.45
LogP ≤ 5	2.98
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-morpholin-4-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea?

The IUPAC name of 1-(4-morpholin-4-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea (CID 46830772) is 1-(4-morpholin-4-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea.

What is the SMILES notation for 1-(4-morpholin-4-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea?

The canonical SMILES for 1-(4-morpholin-4-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea is O=C(NCCCCN1CCOCC1)Nc1ccc(-c2cccnc2)cc1.

What is the InChIKey of 1-(4-morpholin-4-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea?

The InChIKey is OQMLFRFUQKKZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c25-20(22-10-1-2-11-24-12-14-26-15-13-24)23-19-7-5-17(6-8-19)18-4-3-9-21-16-18/h3-9,16H,1-2,10-15H2,(H2,22,23,25).

What are the key properties of 1-(4-morpholin-4-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea?

1-(4-morpholin-4-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea has a molecular weight of 354.45 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-morpholin-4-ylbutyl)-3-(4-pyridin-3-ylphenyl)urea is sourced from PubChem (CID 46830772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 46830772 — identifiers, structure, computed properties (public domain)

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