ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoate

C25H32N2O3 — CID 10549439

IUPACethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoate
SMILESCCOC(=O)c1ccc(CC(=O)NC(C)c2ccccc2N2CCCCCC2)cc1
InChIInChI=1S/C25H32N2O3/c1-3-30-25(29)21-14-12-20(13-15-21)18-24(28)26-19(2)22-10-6-7-11-23(22)27-16-8-4-5-9-17-27/h6-7,10-15,19H,3-5,8-9,16-18H2,1-2H3,(H,26,28)
InChIKeyXPYBVQAQLQGLBT-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.66
Rot. Bonds7

About ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoate

ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoate (PubChem CID 10549439) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoate
PubChem CID10549439
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Nameethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoate
SMILESCCOC(=O)c1ccc(CC(=O)NC(C)c2ccccc2N2CCCCCC2)cc1
InChIInChI=1S/C25H32N2O3/c1-3-30-25(29)21-14-12-20(13-15-21)18-24(28)26-19(2)22-10-6-7-11-23(22)27-16-8-4-5-9-17-27/h6-7,10-15,19H,3-5,8-9,16-18H2,1-2H3,(H,26,28)
InChIKeyXPYBVQAQLQGLBT-UHFFFAOYSA-N
XLogP4.66
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoate with MolForge

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Related Compounds

4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)ethylamino]ethyl]benzamide
CID 54161332
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CID 10501610
ethyl 4-[2-[[2-methoxy-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]benzoate
CID 13302128
ethyl 4-[2-oxo-2-[1-(5-phenylmethoxy-2-piperidin-1-ylphenyl)ethylamino]ethyl]benzoate
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4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)ethylamino]ethyl]benzoyl chloride
CID 88722000
ethyl 4-[2-[[(4-fluorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoate
CID 13281046
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2-methyl-2-[4-[2-oxo-2-[[(1S)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]phenoxy]propanoic acid
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3-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)ethylamino]ethyl]benzoic acid
CID 10595062
methyl 4-[2-[1-[2-(azonan-1-yl)-5-chlorophenyl]ethylamino]-2-oxoethyl]benzoate
CID 11798080
ethyl 4-[1-amino-1-oxo-3-(2-piperidin-1-ylphenyl)pentan-2-yl]benzoate
CID 57253185
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CID 97225853

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoate?
The IUPAC name of ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoate (CID 10549439) is ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoate.
What is the SMILES notation for ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoate?
The canonical SMILES for ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoate is CCOC(=O)c1ccc(CC(=O)NC(C)c2ccccc2N2CCCCCC2)cc1.
What is the InChIKey of ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoate?
The InChIKey is XPYBVQAQLQGLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-3-30-25(29)21-14-12-20(13-15-21)18-24(28)26-19(2)22-10-6-7-11-23(22)27-16-8-4-5-9-17-27/h6-7,10-15,19H,3-5,8-9,16-18H2,1-2H3,(H,26,28).
What are the key properties of ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoate?
ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoate has a molecular weight of 408.54 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoate is sourced from PubChem (CID 10549439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).