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

C22H27N3O7 — CID 15411823

IUPACdiethyl 2-amino-6-[2-[[2-(dimethylamino)-2-oxoethoxy]amino]-2-oxoethyl]azulene-1,3-dicarboxylate
SMILESCCOC(=O)c1c2ccc(CC(=O)NOCC(=O)N(C)C)ccc-2c(C(=O)OCC)c1N
InChIInChI=1S/C22H27N3O7/c1-5-30-21(28)18-14-9-7-13(11-16(26)24-32-12-17(27)25(3)4)8-10-15(14)19(20(18)23)22(29)31-6-2/h7-10H,5-6,11-12,23H2,1-4H3,(H,24,26)
InChIKeyXLGKGCSQDZYVKY-UHFFFAOYSA-N
MW445.47 g/mol
LogP1.41
Rot. Bonds9

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

diethyl 2-amino-6-[2-[[2-(dimethylamino)-2-oxoethoxy]amino]-2-oxoethyl]azulene-1,3-dicarboxylate (PubChem CID 15411823) has the molecular formula C22H27N3O7 and a molecular weight of 445.47 g/mol. Its IUPAC name is diethyl 2-amino-6-[2-[[2-(dimethylamino)-2-oxoethoxy]amino]-2-oxoethyl]azulene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-amino-6-[2-[[2-(dimethylamino)-2-oxoethoxy]amino]-2-oxoethyl]azulene-1,3-dicarboxylate
PubChem CID15411823
Molecular FormulaC22H27N3O7
Molecular Weight445.47 g/mol
Exact Mass445.18
IUPAC Namediethyl 2-amino-6-[2-[[2-(dimethylamino)-2-oxoethoxy]amino]-2-oxoethyl]azulene-1,3-dicarboxylate
SMILESCCOC(=O)c1c2ccc(CC(=O)NOCC(=O)N(C)C)ccc-2c(C(=O)OCC)c1N
InChIInChI=1S/C22H27N3O7/c1-5-30-21(28)18-14-9-7-13(11-16(26)24-32-12-17(27)25(3)4)8-10-15(14)19(20(18)23)22(29)31-6-2/h7-10H,5-6,11-12,23H2,1-4H3,(H,24,26)
InChIKeyXLGKGCSQDZYVKY-UHFFFAOYSA-N
XLogP1.41
TPSA137.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-(dimethylamino)-2-oxoethoxy]amino]-2-oxoethyl]azulene-1,3-dicarboxylate?
The IUPAC name of diethyl 2-amino-6-[2-[[2-(dimethylamino)-2-oxoethoxy]amino]-2-oxoethyl]azulene-1,3-dicarboxylate (CID 15411823) is diethyl 2-amino-6-[2-[[2-(dimethylamino)-2-oxoethoxy]amino]-2-oxoethyl]azulene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 2-amino-6-[2-[[2-(dimethylamino)-2-oxoethoxy]amino]-2-oxoethyl]azulene-1,3-dicarboxylate?
The canonical SMILES for diethyl 2-amino-6-[2-[[2-(dimethylamino)-2-oxoethoxy]amino]-2-oxoethyl]azulene-1,3-dicarboxylate is CCOC(=O)c1c2ccc(CC(=O)NOCC(=O)N(C)C)ccc-2c(C(=O)OCC)c1N.
What is the InChIKey of diethyl 2-amino-6-[2-[[2-(dimethylamino)-2-oxoethoxy]amino]-2-oxoethyl]azulene-1,3-dicarboxylate?
The InChIKey is XLGKGCSQDZYVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O7/c1-5-30-21(28)18-14-9-7-13(11-16(26)24-32-12-17(27)25(3)4)8-10-15(14)19(20(18)23)22(29)31-6-2/h7-10H,5-6,11-12,23H2,1-4H3,(H,24,26).
What are the key properties of diethyl 2-amino-6-[2-[[2-(dimethylamino)-2-oxoethoxy]amino]-2-oxoethyl]azulene-1,3-dicarboxylate?
diethyl 2-amino-6-[2-[[2-(dimethylamino)-2-oxoethoxy]amino]-2-oxoethyl]azulene-1,3-dicarboxylate has a molecular weight of 445.47 g/mol, XLogP of 1.41, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-amino-6-[2-[[2-(dimethylamino)-2-oxoethoxy]amino]-2-oxoethyl]azulene-1,3-dicarboxylate is sourced from PubChem (CID 15411823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).