ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]acetate

C14H18N2O6 — CID 21238380

IUPACethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]acetate
SMILESCCOC(=O)CNC1=CC(=O)C(NCC(=O)OCC)=CC1=O
InChIInChI=1S/C14H18N2O6/c1-3-21-13(19)7-15-9-5-12(18)10(6-11(9)17)16-8-14(20)22-4-2/h5-6,15-16H,3-4,7-8H2,1-2H3
InChIKeyHELPWYIMXSIOSF-UHFFFAOYSA-N
MW310.31 g/mol
LogP-0.79
Rot. Bonds8

About ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]acetate

ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]acetate (PubChem CID 21238380) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]acetate
PubChem CID21238380
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Nameethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]acetate
SMILESCCOC(=O)CNC1=CC(=O)C(NCC(=O)OCC)=CC1=O
InChIInChI=1S/C14H18N2O6/c1-3-21-13(19)7-15-9-5-12(18)10(6-11(9)17)16-8-14(20)22-4-2/h5-6,15-16H,3-4,7-8H2,1-2H3
InChIKeyHELPWYIMXSIOSF-UHFFFAOYSA-N
XLogP-0.79
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 5-0.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]acetate with MolForge

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Related Compounds

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CID 115257207
ethyl 2-(3,5-dihydroxyanilino)acetate
CID 165356173
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CID 68734163
ethyl 2-(2-chloro-5-methylanilino)acetate
CID 103768009
ethyl 2-(2-ethylanilino)acetate
CID 28583397
ethyl 2-[(3-methylthiophen-2-yl)amino]acetate
CID 115257254
ethyl 2-(3,4-dihydroxyanilino)acetate
CID 22630378
ethyl 2-(3,4-dimethylanilino)acetate;hydrochloride
CID 163328951
ethyl 2-[(6-oxo-1H-pyridazin-4-yl)amino]acetate
CID 114391976
ethyl 2-[4-[(2-methylpropan-2-yl)oxy]anilino]acetate
CID 170102656
ethyl 2-(3-hydroxyanilino)acetate
CID 22630327
(2-ethoxy-2-oxoethyl)carbamic acid
CID 18800943

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]acetate?
The IUPAC name of ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]acetate (CID 21238380) is ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]acetate is CCOC(=O)CNC1=CC(=O)C(NCC(=O)OCC)=CC1=O.
What is the InChIKey of ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]acetate?
The InChIKey is HELPWYIMXSIOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6/c1-3-21-13(19)7-15-9-5-12(18)10(6-11(9)17)16-8-14(20)22-4-2/h5-6,15-16H,3-4,7-8H2,1-2H3.
What are the key properties of ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]acetate?
ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]acetate has a molecular weight of 310.31 g/mol, XLogP of -0.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]acetate is sourced from PubChem (CID 21238380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).