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

C9H14N2O4 — CID 170908327

IUPAC5-[(2-aminoethylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNCCN)C(=O)O1
InChIInChI=1S/C9H14N2O4/c1-9(2)14-7(12)6(8(13)15-9)5-11-4-3-10/h5,11H,3-4,10H2,1-2H3
InChIKeyGURHKUGZYZNYKP-UHFFFAOYSA-N
MW214.22 g/mol
LogP-0.75
Rot. Bonds3

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

5-[(2-aminoethylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 170908327) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is 5-[(2-aminoethylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(2-aminoethylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID170908327
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name5-[(2-aminoethylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNCCN)C(=O)O1
InChIInChI=1S/C9H14N2O4/c1-9(2)14-7(12)6(8(13)15-9)5-11-4-3-10/h5,11H,3-4,10H2,1-2H3
InChIKeyGURHKUGZYZNYKP-UHFFFAOYSA-N
XLogP-0.75
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.75
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-5-[(2-sulfanylethylamino)methylidene]-1,3-dioxane-4,6-dione
CID 10681029
5-[(2,6-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168511574
5-[(2E)-2-hydrazinylideneethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 146432675
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170908324
2,2-dimethyl-5-[[4-(4-phenylphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537073
5-[(3,5-dimethylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 17138409
5-(hydroxymethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 11137577
5-[(2,6-difluoro-4-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540148
2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-methylpropanoic acid
CID 170908334
5-[(2,3-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168541140
5-[(2,3-difluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540307
2,2-dimethyl-5-[(2,3,4-trifluoroanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168511579

Frequently Asked Questions

What is the IUPAC name of 5-[(2-aminoethylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(2-aminoethylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 170908327) is 5-[(2-aminoethylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(2-aminoethylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(2-aminoethylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNCCN)C(=O)O1.
What is the InChIKey of 5-[(2-aminoethylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is GURHKUGZYZNYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-9(2)14-7(12)6(8(13)15-9)5-11-4-3-10/h5,11H,3-4,10H2,1-2H3.
What are the key properties of 5-[(2-aminoethylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(2-aminoethylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 214.22 g/mol, XLogP of -0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-aminoethylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 170908327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).