1-[5-[2-(4-methoxyphenoxy)ethylamino]-2-pyridinyl]-3-propan-2-ylurea

C₁₈H₂₄N₄O₃ — CID 113029923

About 1-[5-[2-(4-methoxyphenoxy)ethylamino]-2-pyridinyl]-3-propan-2-ylurea

1-[5-[2-(4-methoxyphenoxy)ethylamino]-2-pyridinyl]-3-propan-2-ylurea (PubChem CID 113029923) has the molecular formula C₁₈H₂₄N₄O₃ and a molecular weight of 344.42 g/mol. Its IUPAC name is 1-[5-[2-(4-methoxyphenoxy)ethylamino]-2-pyridinyl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[5-[2-(4-methoxyphenoxy)ethylamino]-2-pyridinyl]-3-propan-2-ylurea
• PubChem CID: 113029923
• Molecular Formula: C₁₈H₂₄N₄O₃
• Molecular Weight: 344.42 g/mol
• Exact Mass: 344.18
• IUPAC Name: 1-[5-[2-(4-methoxyphenoxy)ethylamino]-2-pyridinyl]-3-propan-2-ylurea
• SMILES: COc1ccc(OCCNc2ccc(NC(=O)NC(C)C)nc2)cc1
• InChI: InChI=1S/C18H24N4O3/c1-13(2)21-18(23)22-17-9-4-14(12-20-17)19-10-11-25-16-7-5-15(24-3)6-8-16/h4-9,12-13,19H,10-11H2,1-3H3,(H2,20,21,22,23)
• InChIKey: KHYSYXYUJCPESN-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 84.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	344.42
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(4-methoxyphenoxy)ethylamino]-2-pyridinyl]-3-propan-2-ylurea?

The IUPAC name of 1-[5-[2-(4-methoxyphenoxy)ethylamino]-2-pyridinyl]-3-propan-2-ylurea (CID 113029923) is 1-[5-[2-(4-methoxyphenoxy)ethylamino]-2-pyridinyl]-3-propan-2-ylurea.

What is the SMILES notation for 1-[5-[2-(4-methoxyphenoxy)ethylamino]-2-pyridinyl]-3-propan-2-ylurea?

The canonical SMILES for 1-[5-[2-(4-methoxyphenoxy)ethylamino]-2-pyridinyl]-3-propan-2-ylurea is COc1ccc(OCCNc2ccc(NC(=O)NC(C)C)nc2)cc1.

What is the InChIKey of 1-[5-[2-(4-methoxyphenoxy)ethylamino]-2-pyridinyl]-3-propan-2-ylurea?

The InChIKey is KHYSYXYUJCPESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-13(2)21-18(23)22-17-9-4-14(12-20-17)19-10-11-25-16-7-5-15(24-3)6-8-16/h4-9,12-13,19H,10-11H2,1-3H3,(H2,20,21,22,23).

What are the key properties of 1-[5-[2-(4-methoxyphenoxy)ethylamino]-2-pyridinyl]-3-propan-2-ylurea?

1-[5-[2-(4-methoxyphenoxy)ethylamino]-2-pyridinyl]-3-propan-2-ylurea has a molecular weight of 344.42 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-(4-methoxyphenoxy)ethylamino]-2-pyridinyl]-3-propan-2-ylurea is sourced from PubChem (CID 113029923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 113029923 — identifiers, structure, computed properties (public domain)

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