[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate

C₂₂H₂₁NO₅ — CID 2625312

About [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate (PubChem CID 2625312) has the molecular formula C₂₂H₂₁NO₅ and a molecular weight of 379.41 g/mol. Its IUPAC name is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate.

Molecular Properties

• Compound Name: [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate
• PubChem CID: 2625312
• Molecular Formula: C₂₂H₂₁NO₅
• Molecular Weight: 379.41 g/mol
• Exact Mass: 379.14
• IUPAC Name: [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate
• SMILES: COc1ccc(NC(=O)COC(=O)Cc2cccc3ccccc23)cc1OC
• InChI: InChI=1S/C22H21NO5/c1-26-19-11-10-17(13-20(19)27-2)23-21(24)14-28-22(25)12-16-8-5-7-15-6-3-4-9-18(15)16/h3-11,13H,12,14H2,1-2H3,(H,23,24)
• InChIKey: XKWAPHSPRSBWLO-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.41
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate?

The IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate (CID 2625312) is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate.

What is the SMILES notation for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate?

The canonical SMILES for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate is COc1ccc(NC(=O)COC(=O)Cc2cccc3ccccc23)cc1OC.

What is the InChIKey of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate?

The InChIKey is XKWAPHSPRSBWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-26-19-11-10-17(13-20(19)27-2)23-21(24)14-28-22(25)12-16-8-5-7-15-6-3-4-9-18(15)16/h3-11,13H,12,14H2,1-2H3,(H,23,24).

What are the key properties of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate?

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate has a molecular weight of 379.41 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate is sourced from PubChem (CID 2625312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2625312 — identifiers, structure, computed properties (public domain)

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