5-[[[2-(dimethylamino)-1,3-benzoxazol-6-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C16H17N3O5 — CID 46882465

IUPAC5-[[[2-(dimethylamino)-1,3-benzoxazol-6-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCN(C)c1nc2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2o1
InChIInChI=1S/C16H17N3O5/c1-16(2)23-13(20)10(14(21)24-16)8-17-9-5-6-11-12(7-9)22-15(18-11)19(3)4/h5-8,17H,1-4H3
InChIKeyZXTHEPLUNGIYML-UHFFFAOYSA-N
MW331.33 g/mol
LogP2.03
Rot. Bonds3

About 5-[[[2-(dimethylamino)-1,3-benzoxazol-6-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[[2-(dimethylamino)-1,3-benzoxazol-6-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 46882465) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is 5-[[[2-(dimethylamino)-1,3-benzoxazol-6-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[[2-(dimethylamino)-1,3-benzoxazol-6-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID46882465
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name5-[[[2-(dimethylamino)-1,3-benzoxazol-6-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCN(C)c1nc2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2o1
InChIInChI=1S/C16H17N3O5/c1-16(2)23-13(20)10(14(21)24-16)8-17-9-5-6-11-12(7-9)22-15(18-11)19(3)4/h5-8,17H,1-4H3
InChIKeyZXTHEPLUNGIYML-UHFFFAOYSA-N
XLogP2.03
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 52.03
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 5-[[[2-(dimethylamino)-1,3-benzoxazol-6-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[[2-(dimethylamino)-1,3-benzoxazol-6-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 46882465) is 5-[[[2-(dimethylamino)-1,3-benzoxazol-6-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[[2-(dimethylamino)-1,3-benzoxazol-6-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[[2-(dimethylamino)-1,3-benzoxazol-6-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CN(C)c1nc2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2o1.
What is the InChIKey of 5-[[[2-(dimethylamino)-1,3-benzoxazol-6-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is ZXTHEPLUNGIYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-16(2)23-13(20)10(14(21)24-16)8-17-9-5-6-11-12(7-9)22-15(18-11)19(3)4/h5-8,17H,1-4H3.
What are the key properties of 5-[[[2-(dimethylamino)-1,3-benzoxazol-6-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[[2-(dimethylamino)-1,3-benzoxazol-6-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 331.33 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-(dimethylamino)-1,3-benzoxazol-6-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 46882465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).