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

C21H26N2O7 — CID 23296764

IUPACdiethyl 2-amino-6-[2-(3-hydroxypropoxyamino)-2-oxoethyl]azulene-1,3-dicarboxylate
SMILESCCOC(=O)c1c2ccc(CC(=O)NOCCCO)ccc-2c(C(=O)OCC)c1N
InChIInChI=1S/C21H26N2O7/c1-3-28-20(26)17-14-8-6-13(12-16(25)23-30-11-5-10-24)7-9-15(14)18(19(17)22)21(27)29-4-2/h6-9,24H,3-5,10-12,22H2,1-2H3,(H,23,25)
InChIKeyBKUIUILXJYEHJN-UHFFFAOYSA-N
MW418.45 g/mol
LogP1.70
Rot. Bonds10

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

diethyl 2-amino-6-[2-(3-hydroxypropoxyamino)-2-oxoethyl]azulene-1,3-dicarboxylate (PubChem CID 23296764) has the molecular formula C21H26N2O7 and a molecular weight of 418.45 g/mol. Its IUPAC name is diethyl 2-amino-6-[2-(3-hydroxypropoxyamino)-2-oxoethyl]azulene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-amino-6-[2-(3-hydroxypropoxyamino)-2-oxoethyl]azulene-1,3-dicarboxylate
PubChem CID23296764
Molecular FormulaC21H26N2O7
Molecular Weight418.45 g/mol
Exact Mass418.17
IUPAC Namediethyl 2-amino-6-[2-(3-hydroxypropoxyamino)-2-oxoethyl]azulene-1,3-dicarboxylate
SMILESCCOC(=O)c1c2ccc(CC(=O)NOCCCO)ccc-2c(C(=O)OCC)c1N
InChIInChI=1S/C21H26N2O7/c1-3-28-20(26)17-14-8-6-13(12-16(25)23-30-11-5-10-24)7-9-15(14)18(19(17)22)21(27)29-4-2/h6-9,24H,3-5,10-12,22H2,1-2H3,(H,23,25)
InChIKeyBKUIUILXJYEHJN-UHFFFAOYSA-N
XLogP1.70
TPSA137.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.70
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'}

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Related Compounds

sodium diethyl 2-amino-6-[2-[hydroxy(methyl)amino]-2-oxoethyl]azulene-1,3-dicarboxylate
CID 23296754
diethyl 2-amino-6-[2-[(2-ethoxy-2-oxoethoxy)-methylamino]-2-oxoethyl]azulene-1,3-dicarboxylate
CID 23296763
diethyl 2-amino-6-propan-2-ylazulene-1,3-dicarboxylate
CID 102239311
[[[2-[2-amino-1,3-bis(ethoxycarbonyl)azulen-6-yl]acetyl]-methylamino]oxy-diethoxymethyl]-oxophosphanium
CID 173293876
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-amino-6-[2-(methylcarbamoyloxyamino)-2-oxoethyl]azulene-1,3-dicarboxylic acid
CID 141055252
2-(4-chlorophenyl)-N-ethoxyacetamide
CID 25353081
ethyl 3,4-bis(3-hydroxypropoxy)benzoate
CID 66647401
ethyl 2-amino-3-chloro-6-phenylbenzoate
CID 107529091
ethyl 4-(2-hydroxyethyl)benzoate
CID 23020689
ethyl 2-amino-3,6-diethylbenzoate;hydrochloride
CID 79071345

Frequently Asked Questions

What is the IUPAC name of diethyl 2-amino-6-[2-(3-hydroxypropoxyamino)-2-oxoethyl]azulene-1,3-dicarboxylate?
The IUPAC name of diethyl 2-amino-6-[2-(3-hydroxypropoxyamino)-2-oxoethyl]azulene-1,3-dicarboxylate (CID 23296764) is diethyl 2-amino-6-[2-(3-hydroxypropoxyamino)-2-oxoethyl]azulene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 2-amino-6-[2-(3-hydroxypropoxyamino)-2-oxoethyl]azulene-1,3-dicarboxylate?
The canonical SMILES for diethyl 2-amino-6-[2-(3-hydroxypropoxyamino)-2-oxoethyl]azulene-1,3-dicarboxylate is CCOC(=O)c1c2ccc(CC(=O)NOCCCO)ccc-2c(C(=O)OCC)c1N.
What is the InChIKey of diethyl 2-amino-6-[2-(3-hydroxypropoxyamino)-2-oxoethyl]azulene-1,3-dicarboxylate?
The InChIKey is BKUIUILXJYEHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O7/c1-3-28-20(26)17-14-8-6-13(12-16(25)23-30-11-5-10-24)7-9-15(14)18(19(17)22)21(27)29-4-2/h6-9,24H,3-5,10-12,22H2,1-2H3,(H,23,25).
What are the key properties of diethyl 2-amino-6-[2-(3-hydroxypropoxyamino)-2-oxoethyl]azulene-1,3-dicarboxylate?
diethyl 2-amino-6-[2-(3-hydroxypropoxyamino)-2-oxoethyl]azulene-1,3-dicarboxylate has a molecular weight of 418.45 g/mol, XLogP of 1.70, 10 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-(3-hydroxypropoxyamino)-2-oxoethyl]azulene-1,3-dicarboxylate is sourced from PubChem (CID 23296764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).