[2-oxo-1-phenyl-2-(2,2,5,5-tetramethoxyhexylamino)ethyl] acetate

C20H31NO7 — CID 56630867

IUPAC[2-oxo-1-phenyl-2-(2,2,5,5-tetramethoxyhexylamino)ethyl] acetate
SMILESCOC(C)(CCC(CNC(=O)C(OC(C)=O)c1ccccc1)(OC)OC)OC
InChIInChI=1S/C20H31NO7/c1-15(22)28-17(16-10-8-7-9-11-16)18(23)21-14-20(26-5,27-6)13-12-19(2,24-3)25-4/h7-11,17H,12-14H2,1-6H3,(H,21,23)
InChIKeyYEMXGFJZFKMXLR-UHFFFAOYSA-N
MW397.47 g/mol
LogP2.19
Rot. Bonds12

About [2-oxo-1-phenyl-2-(2,2,5,5-tetramethoxyhexylamino)ethyl] acetate

[2-oxo-1-phenyl-2-(2,2,5,5-tetramethoxyhexylamino)ethyl] acetate (PubChem CID 56630867) has the molecular formula C20H31NO7 and a molecular weight of 397.47 g/mol. Its IUPAC name is [2-oxo-1-phenyl-2-(2,2,5,5-tetramethoxyhexylamino)ethyl] acetate.

Molecular Properties

Compound Name[2-oxo-1-phenyl-2-(2,2,5,5-tetramethoxyhexylamino)ethyl] acetate
PubChem CID56630867
Molecular FormulaC20H31NO7
Molecular Weight397.47 g/mol
Exact Mass397.21
IUPAC Name[2-oxo-1-phenyl-2-(2,2,5,5-tetramethoxyhexylamino)ethyl] acetate
SMILESCOC(C)(CCC(CNC(=O)C(OC(C)=O)c1ccccc1)(OC)OC)OC
InChIInChI=1S/C20H31NO7/c1-15(22)28-17(16-10-8-7-9-11-16)18(23)21-14-20(26-5,27-6)13-12-19(2,24-3)25-4/h7-11,17H,12-14H2,1-6H3,(H,21,23)
InChIKeyYEMXGFJZFKMXLR-UHFFFAOYSA-N
XLogP2.19
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-1-phenyl-2-(propylamino)ethyl] acetate
CID 24834441
[2-[[methoxy(phenyl)methyl]amino]-2-oxo-1-phenylethyl] acetate
CID 14186661
[2-(1-hydroxypropan-2-ylamino)-2-oxo-1-phenylethyl] acetate
CID 70487174
sodium;[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl] acetate;(2S)-N-benzyl-2-hydroxy-2-phenylacetamide;hydroxide
CID 157480609
methyl 2-[(S)-acetyloxy(phenyl)methyl]prop-2-enoate
CID 51550449
acetyl (2R)-2-acetyloxy-2-phenylacetate
CID 57080873
(2,3,3-trifluoro-1-phenylprop-2-enyl) acetate
CID 11984228
(2-methylidene-1-phenylbut-3-enyl) acetate
CID 10774469
[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl] acetate
CID 2933835
[(1R)-2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl] acetate
CID 41098079
(2-ethylsulfanyl-2-oxo-1-phenylethyl) acetate
CID 12812078
[(E)-4-ethoxy-2-methylidene-1-phenylbut-3-enyl] acetate
CID 101250682

Frequently Asked Questions

What is the IUPAC name of [2-oxo-1-phenyl-2-(2,2,5,5-tetramethoxyhexylamino)ethyl] acetate?
The IUPAC name of [2-oxo-1-phenyl-2-(2,2,5,5-tetramethoxyhexylamino)ethyl] acetate (CID 56630867) is [2-oxo-1-phenyl-2-(2,2,5,5-tetramethoxyhexylamino)ethyl] acetate.
What is the SMILES notation for [2-oxo-1-phenyl-2-(2,2,5,5-tetramethoxyhexylamino)ethyl] acetate?
The canonical SMILES for [2-oxo-1-phenyl-2-(2,2,5,5-tetramethoxyhexylamino)ethyl] acetate is COC(C)(CCC(CNC(=O)C(OC(C)=O)c1ccccc1)(OC)OC)OC.
What is the InChIKey of [2-oxo-1-phenyl-2-(2,2,5,5-tetramethoxyhexylamino)ethyl] acetate?
The InChIKey is YEMXGFJZFKMXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO7/c1-15(22)28-17(16-10-8-7-9-11-16)18(23)21-14-20(26-5,27-6)13-12-19(2,24-3)25-4/h7-11,17H,12-14H2,1-6H3,(H,21,23).
What are the key properties of [2-oxo-1-phenyl-2-(2,2,5,5-tetramethoxyhexylamino)ethyl] acetate?
[2-oxo-1-phenyl-2-(2,2,5,5-tetramethoxyhexylamino)ethyl] acetate has a molecular weight of 397.47 g/mol, XLogP of 2.19, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-1-phenyl-2-(2,2,5,5-tetramethoxyhexylamino)ethyl] acetate is sourced from PubChem (CID 56630867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).