ethyl 2-ethoxy-4-[2-[[3-ethoxy-1-(2-piperidin-1-ylphenyl)propyl]amino]-2-oxoethyl]benzoate

C29H40N2O5 — CID 152593308

About ethyl 2-ethoxy-4-[2-[[3-ethoxy-1-(2-piperidin-1-ylphenyl)propyl]amino]-2-oxoethyl]benzoate

ethyl 2-ethoxy-4-[2-[[3-ethoxy-1-(2-piperidin-1-ylphenyl)propyl]amino]-2-oxoethyl]benzoate (PubChem CID 152593308) has the molecular formula C29H40N2O5 and a molecular weight of 496.65 g/mol. Its IUPAC name is ethyl 2-ethoxy-4-[2-[[3-ethoxy-1-(2-piperidin-1-ylphenyl)propyl]amino]-2-oxoethyl]benzoate.

Molecular Properties

• Compound Name: ethyl 2-ethoxy-4-[2-[[3-ethoxy-1-(2-piperidin-1-ylphenyl)propyl]amino]-2-oxoethyl]benzoate
• PubChem CID: 152593308
• Molecular Formula: C29H40N2O5
• Molecular Weight: 496.65 g/mol
• Exact Mass: 496.29
• IUPAC Name: ethyl 2-ethoxy-4-[2-[[3-ethoxy-1-(2-piperidin-1-ylphenyl)propyl]amino]-2-oxoethyl]benzoate
• SMILES: CCOCCC(NC(=O)Cc1ccc(C(=O)OCC)c(OCC)c1)c1ccccc1N1CCCCC1
• InChI: InChI=1S/C29H40N2O5/c1-4-34-19-16-25(23-12-8-9-13-26(23)31-17-10-7-11-18-31)30-28(32)21-22-14-15-24(29(33)36-6-3)27(20-22)35-5-2/h8-9,12-15,20,25H,4-7,10-11,16-19,21H2,1-3H3,(H,30,32)
• InChIKey: YVXWOQXRZVDPJW-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.65
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-4-[2-[[3-ethoxy-1-(2-piperidin-1-ylphenyl)propyl]amino]-2-oxoethyl]benzoate?

The IUPAC name of ethyl 2-ethoxy-4-[2-[[3-ethoxy-1-(2-piperidin-1-ylphenyl)propyl]amino]-2-oxoethyl]benzoate (CID 152593308) is ethyl 2-ethoxy-4-[2-[[3-ethoxy-1-(2-piperidin-1-ylphenyl)propyl]amino]-2-oxoethyl]benzoate.

What is the SMILES notation for ethyl 2-ethoxy-4-[2-[[3-ethoxy-1-(2-piperidin-1-ylphenyl)propyl]amino]-2-oxoethyl]benzoate?

The canonical SMILES for ethyl 2-ethoxy-4-[2-[[3-ethoxy-1-(2-piperidin-1-ylphenyl)propyl]amino]-2-oxoethyl]benzoate is CCOCCC(NC(=O)Cc1ccc(C(=O)OCC)c(OCC)c1)c1ccccc1N1CCCCC1.

What is the InChIKey of ethyl 2-ethoxy-4-[2-[[3-ethoxy-1-(2-piperidin-1-ylphenyl)propyl]amino]-2-oxoethyl]benzoate?

The InChIKey is YVXWOQXRZVDPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O5/c1-4-34-19-16-25(23-12-8-9-13-26(23)31-17-10-7-11-18-31)30-28(32)21-22-14-15-24(29(33)36-6-3)27(20-22)35-5-2/h8-9,12-15,20,25H,4-7,10-11,16-19,21H2,1-3H3,(H,30,32).

What are the key properties of ethyl 2-ethoxy-4-[2-[[3-ethoxy-1-(2-piperidin-1-ylphenyl)propyl]amino]-2-oxoethyl]benzoate?

ethyl 2-ethoxy-4-[2-[[3-ethoxy-1-(2-piperidin-1-ylphenyl)propyl]amino]-2-oxoethyl]benzoate has a molecular weight of 496.65 g/mol, XLogP of 5.08, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-ethoxy-4-[2-[[3-ethoxy-1-(2-piperidin-1-ylphenyl)propyl]amino]-2-oxoethyl]benzoate is sourced from PubChem (CID 152593308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).