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

C20H24N2O7 — CID 15411825

IUPACdiethyl 2-amino-6-[2-(2-hydroxyethoxyamino)-2-oxoethyl]azulene-1,3-dicarboxylate
SMILESCCOC(=O)c1c2ccc(CC(=O)NOCCO)ccc-2c(C(=O)OCC)c1N
InChIInChI=1S/C20H24N2O7/c1-3-27-19(25)16-13-7-5-12(11-15(24)22-29-10-9-23)6-8-14(13)17(18(16)21)20(26)28-4-2/h5-8,23H,3-4,9-11,21H2,1-2H3,(H,22,24)
InChIKeyWWHYLDUJNRCZDZ-UHFFFAOYSA-N
MW404.42 g/mol
LogP1.31
Rot. Bonds9

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

diethyl 2-amino-6-[2-(2-hydroxyethoxyamino)-2-oxoethyl]azulene-1,3-dicarboxylate (PubChem CID 15411825) has the molecular formula C20H24N2O7 and a molecular weight of 404.42 g/mol. Its IUPAC name is diethyl 2-amino-6-[2-(2-hydroxyethoxyamino)-2-oxoethyl]azulene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-amino-6-[2-(2-hydroxyethoxyamino)-2-oxoethyl]azulene-1,3-dicarboxylate
PubChem CID15411825
Molecular FormulaC20H24N2O7
Molecular Weight404.42 g/mol
Exact Mass404.16
IUPAC Namediethyl 2-amino-6-[2-(2-hydroxyethoxyamino)-2-oxoethyl]azulene-1,3-dicarboxylate
SMILESCCOC(=O)c1c2ccc(CC(=O)NOCCO)ccc-2c(C(=O)OCC)c1N
InChIInChI=1S/C20H24N2O7/c1-3-27-19(25)16-13-7-5-12(11-15(24)22-29-10-9-23)6-8-14(13)17(18(16)21)20(26)28-4-2/h5-8,23H,3-4,9-11,21H2,1-2H3,(H,22,24)
InChIKeyWWHYLDUJNRCZDZ-UHFFFAOYSA-N
XLogP1.31
TPSA137.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze diethyl 2-amino-6-[2-(2-hydroxyethoxyamino)-2-oxoethyl]azulene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-amino-6-[2-(2-hydroxyethoxyamino)-2-oxoethyl]azulene-1,3-dicarboxylate?
The IUPAC name of diethyl 2-amino-6-[2-(2-hydroxyethoxyamino)-2-oxoethyl]azulene-1,3-dicarboxylate (CID 15411825) is diethyl 2-amino-6-[2-(2-hydroxyethoxyamino)-2-oxoethyl]azulene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 2-amino-6-[2-(2-hydroxyethoxyamino)-2-oxoethyl]azulene-1,3-dicarboxylate?
The canonical SMILES for diethyl 2-amino-6-[2-(2-hydroxyethoxyamino)-2-oxoethyl]azulene-1,3-dicarboxylate is CCOC(=O)c1c2ccc(CC(=O)NOCCO)ccc-2c(C(=O)OCC)c1N.
What is the InChIKey of diethyl 2-amino-6-[2-(2-hydroxyethoxyamino)-2-oxoethyl]azulene-1,3-dicarboxylate?
The InChIKey is WWHYLDUJNRCZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O7/c1-3-27-19(25)16-13-7-5-12(11-15(24)22-29-10-9-23)6-8-14(13)17(18(16)21)20(26)28-4-2/h5-8,23H,3-4,9-11,21H2,1-2H3,(H,22,24).
What are the key properties of diethyl 2-amino-6-[2-(2-hydroxyethoxyamino)-2-oxoethyl]azulene-1,3-dicarboxylate?
diethyl 2-amino-6-[2-(2-hydroxyethoxyamino)-2-oxoethyl]azulene-1,3-dicarboxylate has a molecular weight of 404.42 g/mol, XLogP of 1.31, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-amino-6-[2-(2-hydroxyethoxyamino)-2-oxoethyl]azulene-1,3-dicarboxylate is sourced from PubChem (CID 15411825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).