2-morpholin-4-ylethyl 2-[2-[(E)-1-amino-4-ethyl-1,2-dioxo-6-phenylhex-3-en-3-yl]-3-methylphenoxy]acetate

C29H36N2O6 — CID 142093227

IUPAC2-morpholin-4-ylethyl 2-[2-[(E)-1-amino-4-ethyl-1,2-dioxo-6-phenylhex-3-en-3-yl]-3-methylphenoxy]acetate
SMILESCC/C(CCc1ccccc1)=C(\C(=O)C(N)=O)c1c(C)cccc1OCC(=O)OCCN1CCOCC1
InChIInChI=1S/C29H36N2O6/c1-3-23(13-12-22-9-5-4-6-10-22)27(28(33)29(30)34)26-21(2)8-7-11-24(26)37-20-25(32)36-19-16-31-14-17-35-18-15-31/h4-11H,3,12-20H2,1-2H3,(H2,30,34)/b27-23+
InChIKeyYLZHCIRJJJJSNR-SLEBQGDGSA-N
MW508.62 g/mol
LogP3.10
Rot. Bonds13

About 2-morpholin-4-ylethyl 2-[2-[(E)-1-amino-4-ethyl-1,2-dioxo-6-phenylhex-3-en-3-yl]-3-methylphenoxy]acetate

2-morpholin-4-ylethyl 2-[2-[(E)-1-amino-4-ethyl-1,2-dioxo-6-phenylhex-3-en-3-yl]-3-methylphenoxy]acetate (PubChem CID 142093227) has the molecular formula C29H36N2O6 and a molecular weight of 508.62 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 2-[2-[(E)-1-amino-4-ethyl-1,2-dioxo-6-phenylhex-3-en-3-yl]-3-methylphenoxy]acetate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl 2-[2-[(E)-1-amino-4-ethyl-1,2-dioxo-6-phenylhex-3-en-3-yl]-3-methylphenoxy]acetate
PubChem CID142093227
Molecular FormulaC29H36N2O6
Molecular Weight508.62 g/mol
Exact Mass508.26
IUPAC Name2-morpholin-4-ylethyl 2-[2-[(E)-1-amino-4-ethyl-1,2-dioxo-6-phenylhex-3-en-3-yl]-3-methylphenoxy]acetate
SMILESCC/C(CCc1ccccc1)=C(\C(=O)C(N)=O)c1c(C)cccc1OCC(=O)OCCN1CCOCC1
InChIInChI=1S/C29H36N2O6/c1-3-23(13-12-22-9-5-4-6-10-22)27(28(33)29(30)34)26-21(2)8-7-11-24(26)37-20-25(32)36-19-16-31-14-17-35-18-15-31/h4-11H,3,12-20H2,1-2H3,(H2,30,34)/b27-23+
InChIKeyYLZHCIRJJJJSNR-SLEBQGDGSA-N
XLogP3.10
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-morpholin-4-ylethyl 2-(2-methoxyphenoxy)acetate
CID 23620376
2-morpholin-4-ylethyl 2-phenylacetate
CID 797103
2-morpholin-4-ylethyl 2-phenylacetate;hydrate;hydrochloride
CID 23622530
2-morpholin-4-ylethyl 2-[1-[(3-chlorophenyl)methyl]-2-ethyl-3-oxamoylindol-4-yl]oxyacetate
CID 91259942
2-morpholin-4-ylethyl 2-[(4-benzyl-1-carbamoyl-2,3-dihydro-1H-cyclopenta[b]indol-8-yl)oxy]acetate
CID 10227506
ethyl 3-[3-methyl-4-[[3-(2-morpholin-4-ylethoxy)phenyl]methoxy]phenyl]propanoate
CID 23136279
2-morpholin-4-ylethyl 2-(3-methoxyphenoxy)acetate;hydrochloride
CID 23620383
2-morpholin-4-ylethyl N-tert-butyl-N-(2-phenylethyl)carbamate
CID 175010495
ethane;4-[2-(2-methylphenoxy)ethyl]morpholine
CID 144752549
1-morpholin-4-ylpropan-2-yl 2-(2-methylphenoxy)acetate;hydrochloride
CID 17065256
2-(2-methoxyphenoxy)-N-(2-morpholin-4-ylethyl)acetamide
CID 806992
4-[6-(2-methylphenoxy)hexyl]morpholine
CID 5114307

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 2-[2-[(E)-1-amino-4-ethyl-1,2-dioxo-6-phenylhex-3-en-3-yl]-3-methylphenoxy]acetate?
The IUPAC name of 2-morpholin-4-ylethyl 2-[2-[(E)-1-amino-4-ethyl-1,2-dioxo-6-phenylhex-3-en-3-yl]-3-methylphenoxy]acetate (CID 142093227) is 2-morpholin-4-ylethyl 2-[2-[(E)-1-amino-4-ethyl-1,2-dioxo-6-phenylhex-3-en-3-yl]-3-methylphenoxy]acetate.
What is the SMILES notation for 2-morpholin-4-ylethyl 2-[2-[(E)-1-amino-4-ethyl-1,2-dioxo-6-phenylhex-3-en-3-yl]-3-methylphenoxy]acetate?
The canonical SMILES for 2-morpholin-4-ylethyl 2-[2-[(E)-1-amino-4-ethyl-1,2-dioxo-6-phenylhex-3-en-3-yl]-3-methylphenoxy]acetate is CC/C(CCc1ccccc1)=C(\C(=O)C(N)=O)c1c(C)cccc1OCC(=O)OCCN1CCOCC1.
What is the InChIKey of 2-morpholin-4-ylethyl 2-[2-[(E)-1-amino-4-ethyl-1,2-dioxo-6-phenylhex-3-en-3-yl]-3-methylphenoxy]acetate?
The InChIKey is YLZHCIRJJJJSNR-SLEBQGDGSA-N. The full InChI is InChI=1S/C29H36N2O6/c1-3-23(13-12-22-9-5-4-6-10-22)27(28(33)29(30)34)26-21(2)8-7-11-24(26)37-20-25(32)36-19-16-31-14-17-35-18-15-31/h4-11H,3,12-20H2,1-2H3,(H2,30,34)/b27-23+.
What are the key properties of 2-morpholin-4-ylethyl 2-[2-[(E)-1-amino-4-ethyl-1,2-dioxo-6-phenylhex-3-en-3-yl]-3-methylphenoxy]acetate?
2-morpholin-4-ylethyl 2-[2-[(E)-1-amino-4-ethyl-1,2-dioxo-6-phenylhex-3-en-3-yl]-3-methylphenoxy]acetate has a molecular weight of 508.62 g/mol, XLogP of 3.10, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl 2-[2-[(E)-1-amino-4-ethyl-1,2-dioxo-6-phenylhex-3-en-3-yl]-3-methylphenoxy]acetate is sourced from PubChem (CID 142093227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).