ethyl 4-[2-oxo-2-[1-(5-phenylmethoxy-2-piperidin-1-ylphenyl)ethylamino]ethyl]benzoate

C31H36N2O4 — CID 70418244

IUPACethyl 4-[2-oxo-2-[1-(5-phenylmethoxy-2-piperidin-1-ylphenyl)ethylamino]ethyl]benzoate
SMILESCCOC(=O)c1ccc(CC(=O)NC(C)c2cc(OCc3ccccc3)ccc2N2CCCCC2)cc1
InChIInChI=1S/C31H36N2O4/c1-3-36-31(35)26-14-12-24(13-15-26)20-30(34)32-23(2)28-21-27(37-22-25-10-6-4-7-11-25)16-17-29(28)33-18-8-5-9-19-33/h4,6-7,10-17,21,23H,3,5,8-9,18-20,22H2,1-2H3,(H,32,34)
InChIKeyMHQBOVBZXFYDAG-UHFFFAOYSA-N
MW500.64 g/mol
LogP5.85
Rot. Bonds10

About ethyl 4-[2-oxo-2-[1-(5-phenylmethoxy-2-piperidin-1-ylphenyl)ethylamino]ethyl]benzoate

ethyl 4-[2-oxo-2-[1-(5-phenylmethoxy-2-piperidin-1-ylphenyl)ethylamino]ethyl]benzoate (PubChem CID 70418244) has the molecular formula C31H36N2O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is ethyl 4-[2-oxo-2-[1-(5-phenylmethoxy-2-piperidin-1-ylphenyl)ethylamino]ethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-oxo-2-[1-(5-phenylmethoxy-2-piperidin-1-ylphenyl)ethylamino]ethyl]benzoate
PubChem CID70418244
Molecular FormulaC31H36N2O4
Molecular Weight500.64 g/mol
Exact Mass500.27
IUPAC Nameethyl 4-[2-oxo-2-[1-(5-phenylmethoxy-2-piperidin-1-ylphenyl)ethylamino]ethyl]benzoate
SMILESCCOC(=O)c1ccc(CC(=O)NC(C)c2cc(OCc3ccccc3)ccc2N2CCCCC2)cc1
InChIInChI=1S/C31H36N2O4/c1-3-36-31(35)26-14-12-24(13-15-26)20-30(34)32-23(2)28-21-27(37-22-25-10-6-4-7-11-25)16-17-29(28)33-18-8-5-9-19-33/h4,6-7,10-17,21,23H,3,5,8-9,18-20,22H2,1-2H3,(H,32,34)
InChIKeyMHQBOVBZXFYDAG-UHFFFAOYSA-N
XLogP5.85
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoate
CID 10549439
methyl 4-[2-[1-[2-(azonan-1-yl)-5-chlorophenyl]ethylamino]-2-oxoethyl]benzoate
CID 11798080
4-[2-[1-[2-(azonan-1-yl)phenyl]ethylamino]-2-oxoethyl]benzoic acid
CID 10501610
ethyl 4-[2-[[2-methoxy-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]benzoate
CID 13302128
4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)ethylamino]ethyl]benzamide
CID 54161332
ethyl 4-[2-[[(4-fluorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoate
CID 13281046
4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)ethylamino]ethyl]benzoyl chloride
CID 88722000
3-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)ethylamino]ethyl]benzoic acid
CID 10595062
2-methyl-2-[4-[2-oxo-2-[[(1S)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]phenoxy]propanoic acid
CID 58625212
ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]butylamino]-2-oxoethyl]-2-ethoxybenzoate
CID 21261792
N-[1-(2-piperidin-1-ylphenyl)ethyl]-2-(4-sulfamoylphenyl)acetamide
CID 10621090
ethyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 58095622

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-oxo-2-[1-(5-phenylmethoxy-2-piperidin-1-ylphenyl)ethylamino]ethyl]benzoate?
The IUPAC name of ethyl 4-[2-oxo-2-[1-(5-phenylmethoxy-2-piperidin-1-ylphenyl)ethylamino]ethyl]benzoate (CID 70418244) is ethyl 4-[2-oxo-2-[1-(5-phenylmethoxy-2-piperidin-1-ylphenyl)ethylamino]ethyl]benzoate.
What is the SMILES notation for ethyl 4-[2-oxo-2-[1-(5-phenylmethoxy-2-piperidin-1-ylphenyl)ethylamino]ethyl]benzoate?
The canonical SMILES for ethyl 4-[2-oxo-2-[1-(5-phenylmethoxy-2-piperidin-1-ylphenyl)ethylamino]ethyl]benzoate is CCOC(=O)c1ccc(CC(=O)NC(C)c2cc(OCc3ccccc3)ccc2N2CCCCC2)cc1.
What is the InChIKey of ethyl 4-[2-oxo-2-[1-(5-phenylmethoxy-2-piperidin-1-ylphenyl)ethylamino]ethyl]benzoate?
The InChIKey is MHQBOVBZXFYDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O4/c1-3-36-31(35)26-14-12-24(13-15-26)20-30(34)32-23(2)28-21-27(37-22-25-10-6-4-7-11-25)16-17-29(28)33-18-8-5-9-19-33/h4,6-7,10-17,21,23H,3,5,8-9,18-20,22H2,1-2H3,(H,32,34).
What are the key properties of ethyl 4-[2-oxo-2-[1-(5-phenylmethoxy-2-piperidin-1-ylphenyl)ethylamino]ethyl]benzoate?
ethyl 4-[2-oxo-2-[1-(5-phenylmethoxy-2-piperidin-1-ylphenyl)ethylamino]ethyl]benzoate has a molecular weight of 500.64 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-oxo-2-[1-(5-phenylmethoxy-2-piperidin-1-ylphenyl)ethylamino]ethyl]benzoate is sourced from PubChem (CID 70418244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).