ethyl 4-[1-amino-1-oxo-3-(2-piperidin-1-ylphenyl)pentan-2-yl]benzoate

C25H32N2O3 — CID 57253185

IUPACethyl 4-[1-amino-1-oxo-3-(2-piperidin-1-ylphenyl)pentan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(C(C(N)=O)C(CC)c2ccccc2N2CCCCC2)cc1
InChIInChI=1S/C25H32N2O3/c1-3-20(21-10-6-7-11-22(21)27-16-8-5-9-17-27)23(24(26)28)18-12-14-19(15-13-18)25(29)30-4-2/h6-7,10-15,20,23H,3-5,8-9,16-17H2,1-2H3,(H2,26,28)
InChIKeyPYTBHWDLOKZPBN-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.62
Rot. Bonds8

About ethyl 4-[1-amino-1-oxo-3-(2-piperidin-1-ylphenyl)pentan-2-yl]benzoate

ethyl 4-[1-amino-1-oxo-3-(2-piperidin-1-ylphenyl)pentan-2-yl]benzoate (PubChem CID 57253185) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is ethyl 4-[1-amino-1-oxo-3-(2-piperidin-1-ylphenyl)pentan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-amino-1-oxo-3-(2-piperidin-1-ylphenyl)pentan-2-yl]benzoate
PubChem CID57253185
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Nameethyl 4-[1-amino-1-oxo-3-(2-piperidin-1-ylphenyl)pentan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(C(C(N)=O)C(CC)c2ccccc2N2CCCCC2)cc1
InChIInChI=1S/C25H32N2O3/c1-3-20(21-10-6-7-11-22(21)27-16-8-5-9-17-27)23(24(26)28)18-12-14-19(15-13-18)25(29)30-4-2/h6-7,10-15,20,23H,3-5,8-9,16-17H2,1-2H3,(H2,26,28)
InChIKeyPYTBHWDLOKZPBN-UHFFFAOYSA-N
XLogP4.62
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[1-amino-1-oxo-3-(2-piperidin-1-ylphenyl)pentan-2-yl]benzoate with MolForge

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Related Compounds

ethyl 4-[1-amino-1-oxo-4-phenyl-3-(2-piperidin-1-ylphenyl)butan-2-yl]benzoate
CID 70417081
ethyl 4-[1-amino-1-oxo-3-phenyl-3-(2-pyrrolidin-1-ylphenyl)propan-2-yl]benzoate
CID 70418372
ethyl 4-[1-amino-3-(5-chloro-2-piperidin-1-ylphenyl)-1-oxohexan-2-yl]benzoate
CID 70417120
ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoate
CID 10549439
ethyl 4-[2-[[(4-fluorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoate
CID 13281046
ethyl 2-phenyl-2-(2-piperidin-1-ylphenyl)acetate
CID 54107897
ethyl 4-[2-[[2-methoxy-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]benzoate
CID 13302128
2-formyloxyethyl 4-[2-(ethylamino)-2-oxo-1-(2-piperidin-1-ylphenyl)ethyl]benzoate
CID 57192962
ethyl 4-[2-(ethylamino)-1-(5-iodo-2-piperidin-1-ylphenyl)-2-oxoethyl]benzoate
CID 54555579
ethyl 4-[4,8,11-tris(4-ethoxycarbonylphenyl)-1,4,8,11-tetrazacyclotetradec-1-yl]benzoate
CID 134540950
(1S)-1-[2-(azepan-1-yl)phenyl]propan-1-amine
CID 103958428
(1R)-1-(2-piperidin-1-ylphenyl)propan-1-ol
CID 103959701

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-amino-1-oxo-3-(2-piperidin-1-ylphenyl)pentan-2-yl]benzoate?
The IUPAC name of ethyl 4-[1-amino-1-oxo-3-(2-piperidin-1-ylphenyl)pentan-2-yl]benzoate (CID 57253185) is ethyl 4-[1-amino-1-oxo-3-(2-piperidin-1-ylphenyl)pentan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[1-amino-1-oxo-3-(2-piperidin-1-ylphenyl)pentan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[1-amino-1-oxo-3-(2-piperidin-1-ylphenyl)pentan-2-yl]benzoate is CCOC(=O)c1ccc(C(C(N)=O)C(CC)c2ccccc2N2CCCCC2)cc1.
What is the InChIKey of ethyl 4-[1-amino-1-oxo-3-(2-piperidin-1-ylphenyl)pentan-2-yl]benzoate?
The InChIKey is PYTBHWDLOKZPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-3-20(21-10-6-7-11-22(21)27-16-8-5-9-17-27)23(24(26)28)18-12-14-19(15-13-18)25(29)30-4-2/h6-7,10-15,20,23H,3-5,8-9,16-17H2,1-2H3,(H2,26,28).
What are the key properties of ethyl 4-[1-amino-1-oxo-3-(2-piperidin-1-ylphenyl)pentan-2-yl]benzoate?
ethyl 4-[1-amino-1-oxo-3-(2-piperidin-1-ylphenyl)pentan-2-yl]benzoate has a molecular weight of 408.54 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-amino-1-oxo-3-(2-piperidin-1-ylphenyl)pentan-2-yl]benzoate is sourced from PubChem (CID 57253185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).