ethyl 4-[2-[[2-methoxy-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]benzoate

C25H32N2O4 — CID 13302128

IUPACethyl 4-[2-[[2-methoxy-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]benzoate
SMILESCCOC(=O)c1ccc(CC(=O)NC(COC)c2ccccc2N2CCCCC2)cc1
InChIInChI=1S/C25H32N2O4/c1-3-31-25(29)20-13-11-19(12-14-20)17-24(28)26-22(18-30-2)21-9-5-6-10-23(21)27-15-7-4-8-16-27/h5-6,9-14,22H,3-4,7-8,15-18H2,1-2H3,(H,26,28)
InChIKeyUEMTXPQRBPHREM-UHFFFAOYSA-N
MW424.54 g/mol
LogP3.90
Rot. Bonds9

About ethyl 4-[2-[[2-methoxy-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]benzoate

ethyl 4-[2-[[2-methoxy-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]benzoate (PubChem CID 13302128) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is ethyl 4-[2-[[2-methoxy-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[[2-methoxy-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]benzoate
PubChem CID13302128
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Nameethyl 4-[2-[[2-methoxy-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]benzoate
SMILESCCOC(=O)c1ccc(CC(=O)NC(COC)c2ccccc2N2CCCCC2)cc1
InChIInChI=1S/C25H32N2O4/c1-3-31-25(29)20-13-11-19(12-14-20)17-24(28)26-22(18-30-2)21-9-5-6-10-23(21)27-15-7-4-8-16-27/h5-6,9-14,22H,3-4,7-8,15-18H2,1-2H3,(H,26,28)
InChIKeyUEMTXPQRBPHREM-UHFFFAOYSA-N
XLogP3.90
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[2-methoxy-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]benzoate?
The IUPAC name of ethyl 4-[2-[[2-methoxy-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]benzoate (CID 13302128) is ethyl 4-[2-[[2-methoxy-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]benzoate.
What is the SMILES notation for ethyl 4-[2-[[2-methoxy-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]benzoate?
The canonical SMILES for ethyl 4-[2-[[2-methoxy-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]benzoate is CCOC(=O)c1ccc(CC(=O)NC(COC)c2ccccc2N2CCCCC2)cc1.
What is the InChIKey of ethyl 4-[2-[[2-methoxy-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]benzoate?
The InChIKey is UEMTXPQRBPHREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-3-31-25(29)20-13-11-19(12-14-20)17-24(28)26-22(18-30-2)21-9-5-6-10-23(21)27-15-7-4-8-16-27/h5-6,9-14,22H,3-4,7-8,15-18H2,1-2H3,(H,26,28).
What are the key properties of ethyl 4-[2-[[2-methoxy-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]benzoate?
ethyl 4-[2-[[2-methoxy-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]benzoate has a molecular weight of 424.54 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[2-methoxy-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]benzoate is sourced from PubChem (CID 13302128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).