[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate

C₂₀H₂₉NO₅ — CID 55423169

About [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate

[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate (PubChem CID 55423169) has the molecular formula C₂₀H₂₉NO₅ and a molecular weight of 363.45 g/mol. Its IUPAC name is [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate.

Molecular Properties

• Compound Name: [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
• PubChem CID: 55423169
• Molecular Formula: C₂₀H₂₉NO₅
• Molecular Weight: 363.45 g/mol
• Exact Mass: 363.20
• IUPAC Name: [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate
• SMILES: COc1cccc(CCC(=O)OC(C)C(=O)N2CCCCCC2)c1OC
• InChI: InChI=1S/C20H29NO5/c1-15(20(23)21-13-6-4-5-7-14-21)26-18(22)12-11-16-9-8-10-17(24-2)19(16)25-3/h8-10,15H,4-7,11-14H2,1-3H3
• InChIKey: VWJLMDYPYKWJTC-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.45
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate?

The IUPAC name of [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate (CID 55423169) is [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate.

What is the SMILES notation for [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate?

The canonical SMILES for [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate is COc1cccc(CCC(=O)OC(C)C(=O)N2CCCCCC2)c1OC.

What is the InChIKey of [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate?

The InChIKey is VWJLMDYPYKWJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5/c1-15(20(23)21-13-6-4-5-7-14-21)26-18(22)12-11-16-9-8-10-17(24-2)19(16)25-3/h8-10,15H,4-7,11-14H2,1-3H3.

What are the key properties of [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate?

[1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate has a molecular weight of 363.45 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2,3-dimethoxyphenyl)propanoate is sourced from PubChem (CID 55423169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 55423169 — identifiers, structure, computed properties (public domain)

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