N-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-(2-methylphenoxy)propanamide

C₂₅H₂₅N₃O₆ — CID 3263380

About N-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-(2-methylphenoxy)propanamide

N-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-(2-methylphenoxy)propanamide (PubChem CID 3263380) has the molecular formula C₂₅H₂₅N₃O₆ and a molecular weight of 463.49 g/mol. Its IUPAC name is N-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-(2-methylphenoxy)propanamide.

Molecular Properties

• Compound Name: N-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-(2-methylphenoxy)propanamide
• PubChem CID: 3263380
• Molecular Formula: C₂₅H₂₅N₃O₆
• Molecular Weight: 463.49 g/mol
• Exact Mass: 463.17
• IUPAC Name: N-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-(2-methylphenoxy)propanamide
• SMILES: COc1cc(C=NNC(=O)C(C)Oc2ccccc2C)c([N+](=O)[O-])cc1OCc1ccccc1
• InChI: InChI=1S/C25H25N3O6/c1-17-9-7-8-12-22(17)34-18(2)25(29)27-26-15-20-13-23(32-3)24(14-21(20)28(30)31)33-16-19-10-5-4-6-11-19/h4-15,18H,16H2,1-3H3,(H,27,29)
• InChIKey: KYUDMNGWDHEDIB-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 112.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.49
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-(2-methylphenoxy)propanamide?

The IUPAC name of N-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-(2-methylphenoxy)propanamide (CID 3263380) is N-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-(2-methylphenoxy)propanamide.

What is the SMILES notation for N-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-(2-methylphenoxy)propanamide?

The canonical SMILES for N-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-(2-methylphenoxy)propanamide is COc1cc(C=NNC(=O)C(C)Oc2ccccc2C)c([N+](=O)[O-])cc1OCc1ccccc1.

What is the InChIKey of N-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-(2-methylphenoxy)propanamide?

The InChIKey is KYUDMNGWDHEDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6/c1-17-9-7-8-12-22(17)34-18(2)25(29)27-26-15-20-13-23(32-3)24(14-21(20)28(30)31)33-16-19-10-5-4-6-11-19/h4-15,18H,16H2,1-3H3,(H,27,29).

What are the key properties of N-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-(2-methylphenoxy)propanamide?

N-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-(2-methylphenoxy)propanamide has a molecular weight of 463.49 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylideneamino]-2-(2-methylphenoxy)propanamide is sourced from PubChem (CID 3263380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3263380 — identifiers, structure, computed properties (public domain)

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