ethyl 2-(methylamino)acetate;2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]acetaldehyde

C26H33FN2O5 — CID 177320453

IUPACethyl 2-(methylamino)acetate;2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]acetaldehyde
SMILESCCOC(=O)CNC.O=CCOCCNCc1ccc2cc(CCc3ccc(F)cc3)oc2c1
InChIInChI=1S/C21H22FNO3.C5H11NO2/c22-19-6-2-16(3-7-19)4-8-20-14-18-5-1-17(13-21(18)26-20)15-23-9-11-25-12-10-24;1-3-8-5(7)4-6-2/h1-3,5-7,10,13-14,23H,4,8-9,11-12,15H2;6H,3-4H2,1-2H3
InChIKeyTZBBKFBZOOHPPB-UHFFFAOYSA-N
MW472.56 g/mol
LogP3.43
Rot. Bonds13

About ethyl 2-(methylamino)acetate;2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]acetaldehyde

ethyl 2-(methylamino)acetate;2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]acetaldehyde (PubChem CID 177320453) has the molecular formula C26H33FN2O5 and a molecular weight of 472.56 g/mol. Its IUPAC name is ethyl 2-(methylamino)acetate;2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]acetaldehyde.

Molecular Properties

Compound Nameethyl 2-(methylamino)acetate;2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]acetaldehyde
PubChem CID177320453
Molecular FormulaC26H33FN2O5
Molecular Weight472.56 g/mol
Exact Mass472.24
IUPAC Nameethyl 2-(methylamino)acetate;2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]acetaldehyde
SMILESCCOC(=O)CNC.O=CCOCCNCc1ccc2cc(CCc3ccc(F)cc3)oc2c1
InChIInChI=1S/C21H22FNO3.C5H11NO2/c22-19-6-2-16(3-7-19)4-8-20-14-18-5-1-17(13-21(18)26-20)15-23-9-11-25-12-10-24;1-3-8-5(7)4-6-2/h1-3,5-7,10,13-14,23H,4,8-9,11-12,15H2;6H,3-4H2,1-2H3
InChIKeyTZBBKFBZOOHPPB-UHFFFAOYSA-N
XLogP3.43
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(methylamino)acetate;2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]acetaldehyde?
The IUPAC name of ethyl 2-(methylamino)acetate;2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]acetaldehyde (CID 177320453) is ethyl 2-(methylamino)acetate;2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]acetaldehyde.
What is the SMILES notation for ethyl 2-(methylamino)acetate;2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]acetaldehyde?
The canonical SMILES for ethyl 2-(methylamino)acetate;2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]acetaldehyde is CCOC(=O)CNC.O=CCOCCNCc1ccc2cc(CCc3ccc(F)cc3)oc2c1.
What is the InChIKey of ethyl 2-(methylamino)acetate;2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]acetaldehyde?
The InChIKey is TZBBKFBZOOHPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3.C5H11NO2/c22-19-6-2-16(3-7-19)4-8-20-14-18-5-1-17(13-21(18)26-20)15-23-9-11-25-12-10-24;1-3-8-5(7)4-6-2/h1-3,5-7,10,13-14,23H,4,8-9,11-12,15H2;6H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(methylamino)acetate;2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]acetaldehyde?
ethyl 2-(methylamino)acetate;2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]acetaldehyde has a molecular weight of 472.56 g/mol, XLogP of 3.43, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(methylamino)acetate;2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]acetaldehyde is sourced from PubChem (CID 177320453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).