1-[(2,4-dimethoxyphenyl)methylideneamino]-1-phenylurea

C₁₆H₁₇N₃O₃ — CID 138112026

About 1-[(2,4-dimethoxyphenyl)methylideneamino]-1-phenylurea

1-[(2,4-dimethoxyphenyl)methylideneamino]-1-phenylurea (PubChem CID 138112026) has the molecular formula C₁₆H₁₇N₃O₃ and a molecular weight of 299.33 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methylideneamino]-1-phenylurea.

Molecular Properties

• Compound Name: 1-[(2,4-dimethoxyphenyl)methylideneamino]-1-phenylurea
• PubChem CID: 138112026
• Molecular Formula: C₁₆H₁₇N₃O₃
• Molecular Weight: 299.33 g/mol
• Exact Mass: 299.13
• IUPAC Name: 1-[(2,4-dimethoxyphenyl)methylideneamino]-1-phenylurea
• SMILES: COc1ccc(C=NN(C(N)=O)c2ccccc2)c(OC)c1
• InChI: InChI=1S/C16H17N3O3/c1-21-14-9-8-12(15(10-14)22-2)11-18-19(16(17)20)13-6-4-3-5-7-13/h3-11H,1-2H3,(H2,17,20)
• InChIKey: PRPQITAYRXXDNA-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 77.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	299.33
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methylideneamino]-1-phenylurea?

The IUPAC name of 1-[(2,4-dimethoxyphenyl)methylideneamino]-1-phenylurea (CID 138112026) is 1-[(2,4-dimethoxyphenyl)methylideneamino]-1-phenylurea.

What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methylideneamino]-1-phenylurea?

The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methylideneamino]-1-phenylurea is COc1ccc(C=NN(C(N)=O)c2ccccc2)c(OC)c1.

What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methylideneamino]-1-phenylurea?

The InChIKey is PRPQITAYRXXDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-21-14-9-8-12(15(10-14)22-2)11-18-19(16(17)20)13-6-4-3-5-7-13/h3-11H,1-2H3,(H2,17,20).

What are the key properties of 1-[(2,4-dimethoxyphenyl)methylideneamino]-1-phenylurea?

1-[(2,4-dimethoxyphenyl)methylideneamino]-1-phenylurea has a molecular weight of 299.33 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-dimethoxyphenyl)methylideneamino]-1-phenylurea is sourced from PubChem (CID 138112026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 138112026 — identifiers, structure, computed properties (public domain)

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