ethyl 2-[3-[(2-ethoxy-2-oxoacetyl)amino]-4-methoxyanilino]-2-oxoacetate

C15H18N2O7 — CID 12897325

IUPACethyl 2-[3-[(2-ethoxy-2-oxoacetyl)amino]-4-methoxyanilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccc(OC)c(NC(=O)C(=O)OCC)c1
InChIInChI=1S/C15H18N2O7/c1-4-23-14(20)12(18)16-9-6-7-11(22-3)10(8-9)17-13(19)15(21)24-5-2/h6-8H,4-5H2,1-3H3,(H,16,18)(H,17,19)
InChIKeyPGNXXYASNORBJH-UHFFFAOYSA-N
MW338.32 g/mol
LogP0.70
Rot. Bonds5

About ethyl 2-[3-[(2-ethoxy-2-oxoacetyl)amino]-4-methoxyanilino]-2-oxoacetate

ethyl 2-[3-[(2-ethoxy-2-oxoacetyl)amino]-4-methoxyanilino]-2-oxoacetate (PubChem CID 12897325) has the molecular formula C15H18N2O7 and a molecular weight of 338.32 g/mol. Its IUPAC name is ethyl 2-[3-[(2-ethoxy-2-oxoacetyl)amino]-4-methoxyanilino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[3-[(2-ethoxy-2-oxoacetyl)amino]-4-methoxyanilino]-2-oxoacetate
PubChem CID12897325
Molecular FormulaC15H18N2O7
Molecular Weight338.32 g/mol
Exact Mass338.11
IUPAC Nameethyl 2-[3-[(2-ethoxy-2-oxoacetyl)amino]-4-methoxyanilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccc(OC)c(NC(=O)C(=O)OCC)c1
InChIInChI=1S/C15H18N2O7/c1-4-23-14(20)12(18)16-9-6-7-11(22-3)10(8-9)17-13(19)15(21)24-5-2/h6-8H,4-5H2,1-3H3,(H,16,18)(H,17,19)
InChIKeyPGNXXYASNORBJH-UHFFFAOYSA-N
XLogP0.70
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2,5-dimethoxyanilino)-2-oxoacetate
CID 3494164
ethyl 2-(4-methoxy-3-propan-2-ylanilino)-2-oxoacetate
CID 115141811
ethyl 2-(2,5-dimethoxy-4-methylanilino)-2-oxoacetate
CID 115141832
ethyl 2-(4-ethoxy-3-methylanilino)-2-oxoacetate
CID 115141822
ethyl N-[4-methoxy-3-(methylamino)phenyl]carbamate
CID 163895586
ethyl 2-(4-chloro-2,5-dimethoxyanilino)-2-oxoacetate
CID 3311966
ethyl 2-(4-fluoro-2-methoxyanilino)-2-oxoacetate
CID 54967859
ethyl 2-[(3,4-dimethylidenecyclohexa-1,5-dien-1-yl)amino]-2-oxoacetate
CID 123450655
ethyl 2-(3-chloro-4-methylanilino)-2-oxoacetate
CID 3368368
ethyl 2-(4-chloro-3-methylanilino)-2-oxoacetate
CID 121223568
methyl 4-[(2-ethoxy-2-oxoacetyl)amino]benzoate
CID 2880570
1-O-ethyl 4-O-methyl (E)-2-(3,4-dimethoxyanilino)but-2-enedioate
CID 134869272

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(2-ethoxy-2-oxoacetyl)amino]-4-methoxyanilino]-2-oxoacetate?
The IUPAC name of ethyl 2-[3-[(2-ethoxy-2-oxoacetyl)amino]-4-methoxyanilino]-2-oxoacetate (CID 12897325) is ethyl 2-[3-[(2-ethoxy-2-oxoacetyl)amino]-4-methoxyanilino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[3-[(2-ethoxy-2-oxoacetyl)amino]-4-methoxyanilino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[3-[(2-ethoxy-2-oxoacetyl)amino]-4-methoxyanilino]-2-oxoacetate is CCOC(=O)C(=O)Nc1ccc(OC)c(NC(=O)C(=O)OCC)c1.
What is the InChIKey of ethyl 2-[3-[(2-ethoxy-2-oxoacetyl)amino]-4-methoxyanilino]-2-oxoacetate?
The InChIKey is PGNXXYASNORBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O7/c1-4-23-14(20)12(18)16-9-6-7-11(22-3)10(8-9)17-13(19)15(21)24-5-2/h6-8H,4-5H2,1-3H3,(H,16,18)(H,17,19).
What are the key properties of ethyl 2-[3-[(2-ethoxy-2-oxoacetyl)amino]-4-methoxyanilino]-2-oxoacetate?
ethyl 2-[3-[(2-ethoxy-2-oxoacetyl)amino]-4-methoxyanilino]-2-oxoacetate has a molecular weight of 338.32 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(2-ethoxy-2-oxoacetyl)amino]-4-methoxyanilino]-2-oxoacetate is sourced from PubChem (CID 12897325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).