diethyl 2-amino-6-[2-[(2-ethoxy-2-oxoethoxy)amino]-2-oxoethyl]azulene-1,3-dicarboxylate

C22H26N2O8 — CID 15411824

IUPACdiethyl 2-amino-6-[2-[(2-ethoxy-2-oxoethoxy)amino]-2-oxoethyl]azulene-1,3-dicarboxylate
SMILESCCOC(=O)CONC(=O)Cc1ccc2c(C(=O)OCC)c(N)c(C(=O)OCC)c-2cc1
InChIInChI=1S/C22H26N2O8/c1-4-29-17(26)12-32-24-16(25)11-13-7-9-14-15(10-8-13)19(22(28)31-6-3)20(23)18(14)21(27)30-5-2/h7-10H,4-6,11-12,23H2,1-3H3,(H,24,25)
InChIKeyLLZNSKKDAGWCMS-UHFFFAOYSA-N
MW446.46 g/mol
LogP1.88
Rot. Bonds10

About diethyl 2-amino-6-[2-[(2-ethoxy-2-oxoethoxy)amino]-2-oxoethyl]azulene-1,3-dicarboxylate

diethyl 2-amino-6-[2-[(2-ethoxy-2-oxoethoxy)amino]-2-oxoethyl]azulene-1,3-dicarboxylate (PubChem CID 15411824) has the molecular formula C22H26N2O8 and a molecular weight of 446.46 g/mol. Its IUPAC name is diethyl 2-amino-6-[2-[(2-ethoxy-2-oxoethoxy)amino]-2-oxoethyl]azulene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-amino-6-[2-[(2-ethoxy-2-oxoethoxy)amino]-2-oxoethyl]azulene-1,3-dicarboxylate
PubChem CID15411824
Molecular FormulaC22H26N2O8
Molecular Weight446.46 g/mol
Exact Mass446.17
IUPAC Namediethyl 2-amino-6-[2-[(2-ethoxy-2-oxoethoxy)amino]-2-oxoethyl]azulene-1,3-dicarboxylate
SMILESCCOC(=O)CONC(=O)Cc1ccc2c(C(=O)OCC)c(N)c(C(=O)OCC)c-2cc1
InChIInChI=1S/C22H26N2O8/c1-4-29-17(26)12-32-24-16(25)11-13-7-9-14-15(10-8-13)19(22(28)31-6-3)20(23)18(14)21(27)30-5-2/h7-10H,4-6,11-12,23H2,1-3H3,(H,24,25)
InChIKeyLLZNSKKDAGWCMS-UHFFFAOYSA-N
XLogP1.88
TPSA143.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-amino-6-[2-[(2-ethoxy-2-oxoethoxy)amino]-2-oxoethyl]azulene-1,3-dicarboxylate?
The IUPAC name of diethyl 2-amino-6-[2-[(2-ethoxy-2-oxoethoxy)amino]-2-oxoethyl]azulene-1,3-dicarboxylate (CID 15411824) is diethyl 2-amino-6-[2-[(2-ethoxy-2-oxoethoxy)amino]-2-oxoethyl]azulene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 2-amino-6-[2-[(2-ethoxy-2-oxoethoxy)amino]-2-oxoethyl]azulene-1,3-dicarboxylate?
The canonical SMILES for diethyl 2-amino-6-[2-[(2-ethoxy-2-oxoethoxy)amino]-2-oxoethyl]azulene-1,3-dicarboxylate is CCOC(=O)CONC(=O)Cc1ccc2c(C(=O)OCC)c(N)c(C(=O)OCC)c-2cc1.
What is the InChIKey of diethyl 2-amino-6-[2-[(2-ethoxy-2-oxoethoxy)amino]-2-oxoethyl]azulene-1,3-dicarboxylate?
The InChIKey is LLZNSKKDAGWCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O8/c1-4-29-17(26)12-32-24-16(25)11-13-7-9-14-15(10-8-13)19(22(28)31-6-3)20(23)18(14)21(27)30-5-2/h7-10H,4-6,11-12,23H2,1-3H3,(H,24,25).
What are the key properties of diethyl 2-amino-6-[2-[(2-ethoxy-2-oxoethoxy)amino]-2-oxoethyl]azulene-1,3-dicarboxylate?
diethyl 2-amino-6-[2-[(2-ethoxy-2-oxoethoxy)amino]-2-oxoethyl]azulene-1,3-dicarboxylate has a molecular weight of 446.46 g/mol, XLogP of 1.88, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-amino-6-[2-[(2-ethoxy-2-oxoethoxy)amino]-2-oxoethyl]azulene-1,3-dicarboxylate is sourced from PubChem (CID 15411824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).