2,2-dimethyl-5-[[2-[2-(3-methylpyrazol-1-yl)ethoxy]anilino]methylidene]-1,3-dioxane-4,6-dione

C19H21N3O5 — CID 168538534

IUPAC2,2-dimethyl-5-[[2-[2-(3-methylpyrazol-1-yl)ethoxy]anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCc1ccn(CCOc2ccccc2NC=C2C(=O)OC(C)(C)OC2=O)n1
InChIInChI=1S/C19H21N3O5/c1-13-8-9-22(21-13)10-11-25-16-7-5-4-6-15(16)20-12-14-17(23)26-19(2,3)27-18(14)24/h4-9,12,20H,10-11H2,1-3H3
InChIKeyIBLSGCQUSFWXRG-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.40
Rot. Bonds6

About 2,2-dimethyl-5-[[2-[2-(3-methylpyrazol-1-yl)ethoxy]anilino]methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[[2-[2-(3-methylpyrazol-1-yl)ethoxy]anilino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168538534) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[2-[2-(3-methylpyrazol-1-yl)ethoxy]anilino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[2-[2-(3-methylpyrazol-1-yl)ethoxy]anilino]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168538534
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name2,2-dimethyl-5-[[2-[2-(3-methylpyrazol-1-yl)ethoxy]anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCc1ccn(CCOc2ccccc2NC=C2C(=O)OC(C)(C)OC2=O)n1
InChIInChI=1S/C19H21N3O5/c1-13-8-9-22(21-13)10-11-25-16-7-5-4-6-15(16)20-12-14-17(23)26-19(2,3)27-18(14)24/h4-9,12,20H,10-11H2,1-3H3
InChIKeyIBLSGCQUSFWXRG-UHFFFAOYSA-N
XLogP2.40
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[2-[2-(3-methylpyrazol-1-yl)ethoxy]anilino]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[2-[2-(3-methylpyrazol-1-yl)ethoxy]anilino]methylidene]-1,3-dioxane-4,6-dione (CID 168538534) is 2,2-dimethyl-5-[[2-[2-(3-methylpyrazol-1-yl)ethoxy]anilino]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[2-[2-(3-methylpyrazol-1-yl)ethoxy]anilino]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[2-[2-(3-methylpyrazol-1-yl)ethoxy]anilino]methylidene]-1,3-dioxane-4,6-dione is Cc1ccn(CCOc2ccccc2NC=C2C(=O)OC(C)(C)OC2=O)n1.
What is the InChIKey of 2,2-dimethyl-5-[[2-[2-(3-methylpyrazol-1-yl)ethoxy]anilino]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is IBLSGCQUSFWXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-13-8-9-22(21-13)10-11-25-16-7-5-4-6-15(16)20-12-14-17(23)26-19(2,3)27-18(14)24/h4-9,12,20H,10-11H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-[[2-[2-(3-methylpyrazol-1-yl)ethoxy]anilino]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[2-[2-(3-methylpyrazol-1-yl)ethoxy]anilino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 371.39 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[2-[2-(3-methylpyrazol-1-yl)ethoxy]anilino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168538534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).