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

C23H28N2O8 — CID 23296763

IUPACdiethyl 2-amino-6-[2-[(2-ethoxy-2-oxoethoxy)-methylamino]-2-oxoethyl]azulene-1,3-dicarboxylate
SMILESCCOC(=O)CON(C)C(=O)Cc1ccc2c(C(=O)OCC)c(N)c(C(=O)OCC)c-2cc1
InChIInChI=1S/C23H28N2O8/c1-5-30-18(27)13-33-25(4)17(26)12-14-8-10-15-16(11-9-14)20(23(29)32-7-3)21(24)19(15)22(28)31-6-2/h8-11H,5-7,12-13,24H2,1-4H3
InChIKeyLLPWFBZYZVSUJO-UHFFFAOYSA-N
MW460.48 g/mol
LogP2.22
Rot. Bonds10

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

diethyl 2-amino-6-[2-[(2-ethoxy-2-oxoethoxy)-methylamino]-2-oxoethyl]azulene-1,3-dicarboxylate (PubChem CID 23296763) has the molecular formula C23H28N2O8 and a molecular weight of 460.48 g/mol. Its IUPAC name is diethyl 2-amino-6-[2-[(2-ethoxy-2-oxoethoxy)-methylamino]-2-oxoethyl]azulene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-amino-6-[2-[(2-ethoxy-2-oxoethoxy)-methylamino]-2-oxoethyl]azulene-1,3-dicarboxylate
PubChem CID23296763
Molecular FormulaC23H28N2O8
Molecular Weight460.48 g/mol
Exact Mass460.18
IUPAC Namediethyl 2-amino-6-[2-[(2-ethoxy-2-oxoethoxy)-methylamino]-2-oxoethyl]azulene-1,3-dicarboxylate
SMILESCCOC(=O)CON(C)C(=O)Cc1ccc2c(C(=O)OCC)c(N)c(C(=O)OCC)c-2cc1
InChIInChI=1S/C23H28N2O8/c1-5-30-18(27)13-33-25(4)17(26)12-14-8-10-15-16(11-9-14)20(23(29)32-7-3)21(24)19(15)22(28)31-6-2/h8-11H,5-7,12-13,24H2,1-4H3
InChIKeyLLPWFBZYZVSUJO-UHFFFAOYSA-N
XLogP2.22
TPSA134.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 52.22
H-Bond Donors ≤ 51
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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Related Compounds

sodium diethyl 2-amino-6-[2-[hydroxy(methyl)amino]-2-oxoethyl]azulene-1,3-dicarboxylate
CID 23296754
[[[2-[2-amino-1,3-bis(ethoxycarbonyl)azulen-6-yl]acetyl]-methylamino]oxy-diethoxymethyl]-oxophosphanium
CID 173293876
diethyl 2-amino-6-[2-(3-hydroxypropoxyamino)-2-oxoethyl]azulene-1,3-dicarboxylate
CID 23296764
diethyl 2-amino-6-propan-2-ylazulene-1,3-dicarboxylate
CID 102239311
diethyl 2-amino-6-[2-[4,5-dihydro-1H-imidazol-2-ylcarbamoyl(methoxy)amino]-2-oxoethyl]azulene-1,3-dicarboxylate
CID 23296766
diethyl 2-amino-6-[(E)-3-methoxy-3-oxoprop-1-enyl]azulene-1,3-dicarboxylate
CID 6277559
2-(4-ethylphenyl)-N-methoxy-N-methylacetamide
CID 89040835
ethyl 2-amino-3,6-diethylbenzoate;hydrochloride
CID 79071345
ethyl 2-[4-[butyl(methyl)amino]phenyl]acetate
CID 90146756
ethyl 2-[methyl-(2-phenylacetyl)amino]acetate
CID 10489936
ethyl 2-amino-3-chloro-6-phenylbenzoate
CID 107529091
ethyl 2-(4-isocyanophenyl)acetate
CID 20780504

Frequently Asked Questions

What is the IUPAC name of diethyl 2-amino-6-[2-[(2-ethoxy-2-oxoethoxy)-methylamino]-2-oxoethyl]azulene-1,3-dicarboxylate?
The IUPAC name of diethyl 2-amino-6-[2-[(2-ethoxy-2-oxoethoxy)-methylamino]-2-oxoethyl]azulene-1,3-dicarboxylate (CID 23296763) is diethyl 2-amino-6-[2-[(2-ethoxy-2-oxoethoxy)-methylamino]-2-oxoethyl]azulene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 2-amino-6-[2-[(2-ethoxy-2-oxoethoxy)-methylamino]-2-oxoethyl]azulene-1,3-dicarboxylate?
The canonical SMILES for diethyl 2-amino-6-[2-[(2-ethoxy-2-oxoethoxy)-methylamino]-2-oxoethyl]azulene-1,3-dicarboxylate is CCOC(=O)CON(C)C(=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)-methylamino]-2-oxoethyl]azulene-1,3-dicarboxylate?
The InChIKey is LLPWFBZYZVSUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O8/c1-5-30-18(27)13-33-25(4)17(26)12-14-8-10-15-16(11-9-14)20(23(29)32-7-3)21(24)19(15)22(28)31-6-2/h8-11H,5-7,12-13,24H2,1-4H3.
What are the key properties of diethyl 2-amino-6-[2-[(2-ethoxy-2-oxoethoxy)-methylamino]-2-oxoethyl]azulene-1,3-dicarboxylate?
diethyl 2-amino-6-[2-[(2-ethoxy-2-oxoethoxy)-methylamino]-2-oxoethyl]azulene-1,3-dicarboxylate has a molecular weight of 460.48 g/mol, XLogP of 2.22, 10 rotatable bonds, 1 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)-methylamino]-2-oxoethyl]azulene-1,3-dicarboxylate is sourced from PubChem (CID 23296763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).