ethyl 2-(4-bromo-N-(2-morpholin-4-ylacetyl)anilino)acetate

C16H21BrN2O4 — CID 654116

IUPACethyl 2-(4-bromo-N-(2-morpholin-4-ylacetyl)anilino)acetate
SMILESCCOC(=O)CN(C(=O)CN1CCOCC1)c1ccc(Br)cc1
InChIInChI=1S/C16H21BrN2O4/c1-2-23-16(21)12-19(14-5-3-13(17)4-6-14)15(20)11-18-7-9-22-10-8-18/h3-6H,2,7-12H2,1H3
InChIKeyDOCNBGBJOCTLSZ-UHFFFAOYSA-N
MW385.26 g/mol
LogP1.68
Rot. Bonds6

About ethyl 2-(4-bromo-N-(2-morpholin-4-ylacetyl)anilino)acetate

ethyl 2-(4-bromo-N-(2-morpholin-4-ylacetyl)anilino)acetate (PubChem CID 654116) has the molecular formula C16H21BrN2O4 and a molecular weight of 385.26 g/mol. Its IUPAC name is ethyl 2-(4-bromo-N-(2-morpholin-4-ylacetyl)anilino)acetate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-N-(2-morpholin-4-ylacetyl)anilino)acetate
PubChem CID654116
Molecular FormulaC16H21BrN2O4
Molecular Weight385.26 g/mol
Exact Mass384.07
IUPAC Nameethyl 2-(4-bromo-N-(2-morpholin-4-ylacetyl)anilino)acetate
SMILESCCOC(=O)CN(C(=O)CN1CCOCC1)c1ccc(Br)cc1
InChIInChI=1S/C16H21BrN2O4/c1-2-23-16(21)12-19(14-5-3-13(17)4-6-14)15(20)11-18-7-9-22-10-8-18/h3-6H,2,7-12H2,1H3
InChIKeyDOCNBGBJOCTLSZ-UHFFFAOYSA-N
XLogP1.68
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-N-(2-morpholin-4-ylacetyl)anilino)acetate?
The IUPAC name of ethyl 2-(4-bromo-N-(2-morpholin-4-ylacetyl)anilino)acetate (CID 654116) is ethyl 2-(4-bromo-N-(2-morpholin-4-ylacetyl)anilino)acetate.
What is the SMILES notation for ethyl 2-(4-bromo-N-(2-morpholin-4-ylacetyl)anilino)acetate?
The canonical SMILES for ethyl 2-(4-bromo-N-(2-morpholin-4-ylacetyl)anilino)acetate is CCOC(=O)CN(C(=O)CN1CCOCC1)c1ccc(Br)cc1.
What is the InChIKey of ethyl 2-(4-bromo-N-(2-morpholin-4-ylacetyl)anilino)acetate?
The InChIKey is DOCNBGBJOCTLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O4/c1-2-23-16(21)12-19(14-5-3-13(17)4-6-14)15(20)11-18-7-9-22-10-8-18/h3-6H,2,7-12H2,1H3.
What are the key properties of ethyl 2-(4-bromo-N-(2-morpholin-4-ylacetyl)anilino)acetate?
ethyl 2-(4-bromo-N-(2-morpholin-4-ylacetyl)anilino)acetate has a molecular weight of 385.26 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-N-(2-morpholin-4-ylacetyl)anilino)acetate is sourced from PubChem (CID 654116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).