methyl 2-acetamido-3-(N-ethyl-3-hydroxyanilino)propanoate

C14H20N2O4 — CID 107736745

IUPACmethyl 2-acetamido-3-(N-ethyl-3-hydroxyanilino)propanoate
SMILESCCN(CC(NC(C)=O)C(=O)OC)c1cccc(O)c1
InChIInChI=1S/C14H20N2O4/c1-4-16(11-6-5-7-12(18)8-11)9-13(14(19)20-3)15-10(2)17/h5-8,13,18H,4,9H2,1-3H3,(H,15,17)
InChIKeyXLKUENXDDNSJSG-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.90
Rot. Bonds6

About methyl 2-acetamido-3-(N-ethyl-3-hydroxyanilino)propanoate

methyl 2-acetamido-3-(N-ethyl-3-hydroxyanilino)propanoate (PubChem CID 107736745) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 2-acetamido-3-(N-ethyl-3-hydroxyanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(N-ethyl-3-hydroxyanilino)propanoate
PubChem CID107736745
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Namemethyl 2-acetamido-3-(N-ethyl-3-hydroxyanilino)propanoate
SMILESCCN(CC(NC(C)=O)C(=O)OC)c1cccc(O)c1
InChIInChI=1S/C14H20N2O4/c1-4-16(11-6-5-7-12(18)8-11)9-13(14(19)20-3)15-10(2)17/h5-8,13,18H,4,9H2,1-3H3,(H,15,17)
InChIKeyXLKUENXDDNSJSG-UHFFFAOYSA-N
XLogP0.90
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-acetamido-3-(N-ethyl-3-hydroxyanilino)propanoic acid
CID 107736755
methyl 2-bromo-3-(N-ethyl-3-hydroxyanilino)propanoate
CID 107736764
methyl 2-acetamido-3-(3-fluoro-N-methylanilino)propanoate
CID 65473627
3-(N-ethyl-3-hydroxyanilino)propanoic acid
CID 23390580
(2S)-2-acetamido-3-(3-hydroxyphenyl)propanoic acid;methyl (2R)-2-acetamido-3-(3-hydroxyphenyl)propanoate;methyl 2-acetamido-3-(3-hydroxyphenyl)propanoate
CID 159179016
2-acetamido-3-[3-(diethylamino)phenoxy]propanoic acid
CID 65444187
methyl N-ethyl-N-(3-hydroxyphenyl)carbamate
CID 107734186
methyl 2-(3-hydroxy-N-(1-methoxy-1-oxopropan-2-yl)anilino)propanoate
CID 19774442
4-(N-ethyl-3-hydroxyanilino)butanoic acid
CID 103275044
ethyl 2-[(N-ethyl-3-hydroxyanilino)methyl]prop-2-enoate
CID 107736751
methyl 2-acetamido-3-[ethyl(propan-2-yl)amino]propanoate
CID 65441847
methyl 2-acetamido-3-(N,2-dimethylanilino)propanoate
CID 65473235

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(N-ethyl-3-hydroxyanilino)propanoate?
The IUPAC name of methyl 2-acetamido-3-(N-ethyl-3-hydroxyanilino)propanoate (CID 107736745) is methyl 2-acetamido-3-(N-ethyl-3-hydroxyanilino)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(N-ethyl-3-hydroxyanilino)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(N-ethyl-3-hydroxyanilino)propanoate is CCN(CC(NC(C)=O)C(=O)OC)c1cccc(O)c1.
What is the InChIKey of methyl 2-acetamido-3-(N-ethyl-3-hydroxyanilino)propanoate?
The InChIKey is XLKUENXDDNSJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-4-16(11-6-5-7-12(18)8-11)9-13(14(19)20-3)15-10(2)17/h5-8,13,18H,4,9H2,1-3H3,(H,15,17).
What are the key properties of methyl 2-acetamido-3-(N-ethyl-3-hydroxyanilino)propanoate?
methyl 2-acetamido-3-(N-ethyl-3-hydroxyanilino)propanoate has a molecular weight of 280.32 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(N-ethyl-3-hydroxyanilino)propanoate is sourced from PubChem (CID 107736745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).