ethyl 2-ethoxy-4-[2-oxo-2-[[2-(oxolan-2-yl)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]benzoate

C30H40N2O5 — CID 21261858

IUPACethyl 2-ethoxy-4-[2-oxo-2-[[2-(oxolan-2-yl)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]benzoate
SMILESCCOC(=O)c1ccc(CC(=O)NC(CC2CCCO2)c2ccccc2N2CCCCC2)cc1OCC
InChIInChI=1S/C30H40N2O5/c1-3-35-28-19-22(14-15-25(28)30(34)36-4-2)20-29(33)31-26(21-23-11-10-18-37-23)24-12-6-7-13-27(24)32-16-8-5-9-17-32/h6-7,12-15,19,23,26H,3-5,8-11,16-18,20-21H2,1-2H3,(H,31,33)
InChIKeyCJIWEYBHXFOJDW-UHFFFAOYSA-N
MW508.66 g/mol
LogP5.22
Rot. Bonds11

About ethyl 2-ethoxy-4-[2-oxo-2-[[2-(oxolan-2-yl)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]benzoate

ethyl 2-ethoxy-4-[2-oxo-2-[[2-(oxolan-2-yl)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]benzoate (PubChem CID 21261858) has the molecular formula C30H40N2O5 and a molecular weight of 508.66 g/mol. Its IUPAC name is ethyl 2-ethoxy-4-[2-oxo-2-[[2-(oxolan-2-yl)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]benzoate.

Molecular Properties

Compound Nameethyl 2-ethoxy-4-[2-oxo-2-[[2-(oxolan-2-yl)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]benzoate
PubChem CID21261858
Molecular FormulaC30H40N2O5
Molecular Weight508.66 g/mol
Exact Mass508.29
IUPAC Nameethyl 2-ethoxy-4-[2-oxo-2-[[2-(oxolan-2-yl)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]benzoate
SMILESCCOC(=O)c1ccc(CC(=O)NC(CC2CCCO2)c2ccccc2N2CCCCC2)cc1OCC
InChIInChI=1S/C30H40N2O5/c1-3-35-28-19-22(14-15-25(28)30(34)36-4-2)20-29(33)31-26(21-23-11-10-18-37-23)24-12-6-7-13-27(24)32-16-8-5-9-17-32/h6-7,12-15,19,23,26H,3-5,8-11,16-18,20-21H2,1-2H3,(H,31,33)
InChIKeyCJIWEYBHXFOJDW-UHFFFAOYSA-N
XLogP5.22
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-4-[2-oxo-2-[[2-(oxolan-2-yl)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]benzoate?
The IUPAC name of ethyl 2-ethoxy-4-[2-oxo-2-[[2-(oxolan-2-yl)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]benzoate (CID 21261858) is ethyl 2-ethoxy-4-[2-oxo-2-[[2-(oxolan-2-yl)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]benzoate.
What is the SMILES notation for ethyl 2-ethoxy-4-[2-oxo-2-[[2-(oxolan-2-yl)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]benzoate?
The canonical SMILES for ethyl 2-ethoxy-4-[2-oxo-2-[[2-(oxolan-2-yl)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]benzoate is CCOC(=O)c1ccc(CC(=O)NC(CC2CCCO2)c2ccccc2N2CCCCC2)cc1OCC.
What is the InChIKey of ethyl 2-ethoxy-4-[2-oxo-2-[[2-(oxolan-2-yl)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]benzoate?
The InChIKey is CJIWEYBHXFOJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O5/c1-3-35-28-19-22(14-15-25(28)30(34)36-4-2)20-29(33)31-26(21-23-11-10-18-37-23)24-12-6-7-13-27(24)32-16-8-5-9-17-32/h6-7,12-15,19,23,26H,3-5,8-11,16-18,20-21H2,1-2H3,(H,31,33).
What are the key properties of ethyl 2-ethoxy-4-[2-oxo-2-[[2-(oxolan-2-yl)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]benzoate?
ethyl 2-ethoxy-4-[2-oxo-2-[[2-(oxolan-2-yl)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]benzoate has a molecular weight of 508.66 g/mol, XLogP of 5.22, 11 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-oxo-2-[[2-(oxolan-2-yl)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]benzoate is sourced from PubChem (CID 21261858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).