diethyl 2-(dipropylamino)azulene-1,3-dicarboxylate

C22H29NO4 — CID 132507924

IUPACdiethyl 2-(dipropylamino)azulene-1,3-dicarboxylate
SMILESCCCN(CCC)c1c(C(=O)OCC)c2cccccc-2c1C(=O)OCC
InChIInChI=1S/C22H29NO4/c1-5-14-23(15-6-2)20-18(21(24)26-7-3)16-12-10-9-11-13-17(16)19(20)22(25)27-8-4/h9-13H,5-8,14-15H2,1-4H3
InChIKeyGWXFTFVGATYQNL-UHFFFAOYSA-N
MW371.48 g/mol
LogP4.77
Rot. Bonds9

About diethyl 2-(dipropylamino)azulene-1,3-dicarboxylate

diethyl 2-(dipropylamino)azulene-1,3-dicarboxylate (PubChem CID 132507924) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is diethyl 2-(dipropylamino)azulene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-(dipropylamino)azulene-1,3-dicarboxylate
PubChem CID132507924
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Namediethyl 2-(dipropylamino)azulene-1,3-dicarboxylate
SMILESCCCN(CCC)c1c(C(=O)OCC)c2cccccc-2c1C(=O)OCC
InChIInChI=1S/C22H29NO4/c1-5-14-23(15-6-2)20-18(21(24)26-7-3)16-12-10-9-11-13-17(16)19(20)22(25)27-8-4/h9-13H,5-8,14-15H2,1-4H3
InChIKeyGWXFTFVGATYQNL-UHFFFAOYSA-N
XLogP4.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-methyl-6-phenylbenzoate
CID 86249615
diethyl 2-propoxyazulene-1,3-dicarboxylate
CID 141346782
diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate
CID 10834680
ethyl 2-aminoazulene-1-carboxylate
CID 11458568
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
diethyl 1-benzoyl-2,5-dimethylpyrrole-3,4-dicarboxylate
CID 11371307
CID 158970570
CID 158970570
ethyl 2,6-dimethylbenzoate
CID 520807
benzyl 2-(2-ethoxycarbonylphenyl)-6-methylbenzoate
CID 170993079
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
diethyl 2-chloro-4-phenylazulene-1,3-dicarboxylate
CID 10500140
[ethoxycarbonyl(propyl)amino] benzoate
CID 91465918

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(dipropylamino)azulene-1,3-dicarboxylate?
The IUPAC name of diethyl 2-(dipropylamino)azulene-1,3-dicarboxylate (CID 132507924) is diethyl 2-(dipropylamino)azulene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 2-(dipropylamino)azulene-1,3-dicarboxylate?
The canonical SMILES for diethyl 2-(dipropylamino)azulene-1,3-dicarboxylate is CCCN(CCC)c1c(C(=O)OCC)c2cccccc-2c1C(=O)OCC.
What is the InChIKey of diethyl 2-(dipropylamino)azulene-1,3-dicarboxylate?
The InChIKey is GWXFTFVGATYQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4/c1-5-14-23(15-6-2)20-18(21(24)26-7-3)16-12-10-9-11-13-17(16)19(20)22(25)27-8-4/h9-13H,5-8,14-15H2,1-4H3.
What are the key properties of diethyl 2-(dipropylamino)azulene-1,3-dicarboxylate?
diethyl 2-(dipropylamino)azulene-1,3-dicarboxylate has a molecular weight of 371.48 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(dipropylamino)azulene-1,3-dicarboxylate is sourced from PubChem (CID 132507924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).