1-O-ethyl 4-O-methyl 2-(4-methoxyanilino)butanedioate

C14H19NO5 — CID 59288138

IUPAC1-O-ethyl 4-O-methyl 2-(4-methoxyanilino)butanedioate
SMILESCCOC(=O)C(CC(=O)OC)Nc1ccc(OC)cc1
InChIInChI=1S/C14H19NO5/c1-4-20-14(17)12(9-13(16)19-3)15-10-5-7-11(18-2)8-6-10/h5-8,12,15H,4,9H2,1-3H3
InChIKeyHCDAJZMWZNWNIO-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.60
Rot. Bonds7

About 1-O-ethyl 4-O-methyl 2-(4-methoxyanilino)butanedioate

1-O-ethyl 4-O-methyl 2-(4-methoxyanilino)butanedioate (PubChem CID 59288138) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl 2-(4-methoxyanilino)butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl 2-(4-methoxyanilino)butanedioate
PubChem CID59288138
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name1-O-ethyl 4-O-methyl 2-(4-methoxyanilino)butanedioate
SMILESCCOC(=O)C(CC(=O)OC)Nc1ccc(OC)cc1
InChIInChI=1S/C14H19NO5/c1-4-20-14(17)12(9-13(16)19-3)15-10-5-7-11(18-2)8-6-10/h5-8,12,15H,4,9H2,1-3H3
InChIKeyHCDAJZMWZNWNIO-UHFFFAOYSA-N
XLogP1.60
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-methoxyanilino)hexanoate
CID 61352956
ethyl 4-(1-hydroxycyclopentyl)-2-(4-methoxyanilino)-4-oxobutanoate
CID 155929484
2-(4-methoxyanilino)butanamide
CID 61005469
ethyl 2-(4-methoxyanilino)-3-methylbutanoate
CID 10753251
(2R)-2-(4-methoxyanilino)pentanoic acid
CID 11085419
methyl (3S)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propanoate
CID 102577757
ethyl (2S,3R,4S)-4-hydroxy-2-(4-methoxyanilino)-3-methylpentanoate
CID 11335018
4-[(1,4-dimethoxy-1,4-dioxobutan-2-yl)amino]benzoic acid
CID 56977908
ethyl 2-(4-methoxyanilino)-2-(4-methylphenyl)acetate
CID 102078700
ethyl 2-(4-methoxyanilino)-2-phenylacetate
CID 13004504
ethyl (2S,3R)-2-(4-methoxyanilino)-3-nitrobutanoate
CID 134918536
ethyl 4-methoxy-2-(4-methoxyanilino)-3-methylbutanoate
CID 116502005

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl 2-(4-methoxyanilino)butanedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl 2-(4-methoxyanilino)butanedioate (CID 59288138) is 1-O-ethyl 4-O-methyl 2-(4-methoxyanilino)butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl 2-(4-methoxyanilino)butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl 2-(4-methoxyanilino)butanedioate is CCOC(=O)C(CC(=O)OC)Nc1ccc(OC)cc1.
What is the InChIKey of 1-O-ethyl 4-O-methyl 2-(4-methoxyanilino)butanedioate?
The InChIKey is HCDAJZMWZNWNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-4-20-14(17)12(9-13(16)19-3)15-10-5-7-11(18-2)8-6-10/h5-8,12,15H,4,9H2,1-3H3.
What are the key properties of 1-O-ethyl 4-O-methyl 2-(4-methoxyanilino)butanedioate?
1-O-ethyl 4-O-methyl 2-(4-methoxyanilino)butanedioate has a molecular weight of 281.31 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl 2-(4-methoxyanilino)butanedioate is sourced from PubChem (CID 59288138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).