diethyl 2-[acetamido-(4-methoxyphenyl)methyl]-2-ethylpropanedioate

C19H27NO6 — CID 3786807

IUPACdiethyl 2-[acetamido-(4-methoxyphenyl)methyl]-2-ethylpropanedioate
SMILESCCOC(=O)C(CC)(C(=O)OCC)C(NC(C)=O)c1ccc(OC)cc1
InChIInChI=1S/C19H27NO6/c1-6-19(17(22)25-7-2,18(23)26-8-3)16(20-13(4)21)14-9-11-15(24-5)12-10-14/h9-12,16H,6-8H2,1-5H3,(H,20,21)
InChIKeyCWFPCRLSYLAXGA-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.39
Rot. Bonds9

About diethyl 2-[acetamido-(4-methoxyphenyl)methyl]-2-ethylpropanedioate

diethyl 2-[acetamido-(4-methoxyphenyl)methyl]-2-ethylpropanedioate (PubChem CID 3786807) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is diethyl 2-[acetamido-(4-methoxyphenyl)methyl]-2-ethylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[acetamido-(4-methoxyphenyl)methyl]-2-ethylpropanedioate
PubChem CID3786807
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Namediethyl 2-[acetamido-(4-methoxyphenyl)methyl]-2-ethylpropanedioate
SMILESCCOC(=O)C(CC)(C(=O)OCC)C(NC(C)=O)c1ccc(OC)cc1
InChIInChI=1S/C19H27NO6/c1-6-19(17(22)25-7-2,18(23)26-8-3)16(20-13(4)21)14-9-11-15(24-5)12-10-14/h9-12,16H,6-8H2,1-5H3,(H,20,21)
InChIKeyCWFPCRLSYLAXGA-UHFFFAOYSA-N
XLogP2.39
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 10774699
N-[(S)-(4-ethoxyphenyl)-(4-methoxyphenyl)methyl]acetamide
CID 878876
N-[(R)-(4-ethoxyphenyl)-(4-methoxyphenyl)methyl]acetamide
CID 878875
ethyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate
CID 56652475
diethyl 2-[(S)-(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]propanedioate
CID 7323007
ethyl (3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoate
CID 171239890
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
ethyl 2,2-difluoro-3-(2-methoxyanilino)-3-(4-methoxyphenyl)propanoate
CID 162536758
diethyl (2R,3S)-2-hydroxy-3-(4-methoxyphenyl)-2-(2-oxopropyl)butanedioate
CID 102075376
ethyl 2-(4-methoxyphenyl)-2-(propylamino)acetate
CID 60795637
methyl 2-acetamido-3-[2-ethoxy-1-(4-methoxyphenyl)-2-oxoethyl]sulfanylpropanoate
CID 175023703
ethyl 2-amino-2-(4-methoxyphenyl)butanoate
CID 5027941

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[acetamido-(4-methoxyphenyl)methyl]-2-ethylpropanedioate?
The IUPAC name of diethyl 2-[acetamido-(4-methoxyphenyl)methyl]-2-ethylpropanedioate (CID 3786807) is diethyl 2-[acetamido-(4-methoxyphenyl)methyl]-2-ethylpropanedioate.
What is the SMILES notation for diethyl 2-[acetamido-(4-methoxyphenyl)methyl]-2-ethylpropanedioate?
The canonical SMILES for diethyl 2-[acetamido-(4-methoxyphenyl)methyl]-2-ethylpropanedioate is CCOC(=O)C(CC)(C(=O)OCC)C(NC(C)=O)c1ccc(OC)cc1.
What is the InChIKey of diethyl 2-[acetamido-(4-methoxyphenyl)methyl]-2-ethylpropanedioate?
The InChIKey is CWFPCRLSYLAXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO6/c1-6-19(17(22)25-7-2,18(23)26-8-3)16(20-13(4)21)14-9-11-15(24-5)12-10-14/h9-12,16H,6-8H2,1-5H3,(H,20,21).
What are the key properties of diethyl 2-[acetamido-(4-methoxyphenyl)methyl]-2-ethylpropanedioate?
diethyl 2-[acetamido-(4-methoxyphenyl)methyl]-2-ethylpropanedioate has a molecular weight of 365.43 g/mol, XLogP of 2.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[acetamido-(4-methoxyphenyl)methyl]-2-ethylpropanedioate is sourced from PubChem (CID 3786807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).