5-[[2-(cyclopropylamino)-3-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C17H20N2O4 — CID 168538209

IUPAC5-[[2-(cyclopropylamino)-3-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1cccc(NC=C2C(=O)OC(C)(C)OC2=O)c1NC1CC1
InChIInChI=1S/C17H20N2O4/c1-10-5-4-6-13(14(10)19-11-7-8-11)18-9-12-15(20)22-17(2,3)23-16(12)21/h4-6,9,11,18-19H,7-8H2,1-3H3
InChIKeyDSIIAHGSEWGBPT-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.70
Rot. Bonds4

About 5-[[2-(cyclopropylamino)-3-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[2-(cyclopropylamino)-3-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168538209) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 5-[[2-(cyclopropylamino)-3-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[2-(cyclopropylamino)-3-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168538209
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name5-[[2-(cyclopropylamino)-3-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1cccc(NC=C2C(=O)OC(C)(C)OC2=O)c1NC1CC1
InChIInChI=1S/C17H20N2O4/c1-10-5-4-6-13(14(10)19-11-7-8-11)18-9-12-15(20)22-17(2,3)23-16(12)21/h4-6,9,11,18-19H,7-8H2,1-3H3
InChIKeyDSIIAHGSEWGBPT-UHFFFAOYSA-N
XLogP2.70
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(cyclopropylamino)-3-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[2-(cyclopropylamino)-3-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168538209) is 5-[[2-(cyclopropylamino)-3-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[2-(cyclopropylamino)-3-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[2-(cyclopropylamino)-3-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is Cc1cccc(NC=C2C(=O)OC(C)(C)OC2=O)c1NC1CC1.
What is the InChIKey of 5-[[2-(cyclopropylamino)-3-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is DSIIAHGSEWGBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-10-5-4-6-13(14(10)19-11-7-8-11)18-9-12-15(20)22-17(2,3)23-16(12)21/h4-6,9,11,18-19H,7-8H2,1-3H3.
What are the key properties of 5-[[2-(cyclopropylamino)-3-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[2-(cyclopropylamino)-3-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 316.36 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(cyclopropylamino)-3-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168538209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).