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

C20H24N2O5 — CID 26159639

IUPAC5-[[3-(azepane-1-carbonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cccc(C(=O)N3CCCCCC3)c2)C(=O)O1
InChIInChI=1S/C20H24N2O5/c1-20(2)26-18(24)16(19(25)27-20)13-21-15-9-7-8-14(12-15)17(23)22-10-5-3-4-6-11-22/h7-9,12-13,21H,3-6,10-11H2,1-2H3
InChIKeyWLCUIIOSBZLNPO-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.83
Rot. Bonds3

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

5-[[3-(azepane-1-carbonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 26159639) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is 5-[[3-(azepane-1-carbonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[3-(azepane-1-carbonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID26159639
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name5-[[3-(azepane-1-carbonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cccc(C(=O)N3CCCCCC3)c2)C(=O)O1
InChIInChI=1S/C20H24N2O5/c1-20(2)26-18(24)16(19(25)27-20)13-21-15-9-7-8-14(12-15)17(23)22-10-5-3-4-6-11-22/h7-9,12-13,21H,3-6,10-11H2,1-2H3
InChIKeyWLCUIIOSBZLNPO-UHFFFAOYSA-N
XLogP2.83
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
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'}

Analyze 5-[[3-(azepane-1-carbonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione with MolForge

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Related Compounds

[3-(methylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 70790157
5-[[3,5-bis(2-methylpiperidine-1-carbonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539360
2-methyl-N-[3-(piperidine-1-carbonyl)phenyl]oxolane-2-carboxamide
CID 43818795
2,2-dimethyl-5-[[3-(2-morpholin-4-yl-2-oxoethoxy)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537523
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(2,4-dimethylphenyl)benzamide
CID 168540359
N-(3-acetylphenyl)-3-(azepane-1-carbonyl)benzamide
CID 109056722
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethylbenzamide
CID 17231252
2,2,6-trimethyl-N-[3-(pyrrolidine-1-carbonyl)phenyl]morpholine-4-carboxamide
CID 48639893
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
3-(azecane-1-carbonyl)benzamide
CID 66696565
3-(azacyclotridecane-1-carbonyl)benzamide;benzene-1,3-dicarboxamide
CID 66718983
2-(methylamino)-N-[3-(piperidine-1-carbonyl)phenyl]acetamide;hydrochloride
CID 119740126

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(azepane-1-carbonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[3-(azepane-1-carbonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 26159639) is 5-[[3-(azepane-1-carbonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[3-(azepane-1-carbonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[3-(azepane-1-carbonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2cccc(C(=O)N3CCCCCC3)c2)C(=O)O1.
What is the InChIKey of 5-[[3-(azepane-1-carbonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is WLCUIIOSBZLNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-20(2)26-18(24)16(19(25)27-20)13-21-15-9-7-8-14(12-15)17(23)22-10-5-3-4-6-11-22/h7-9,12-13,21H,3-6,10-11H2,1-2H3.
What are the key properties of 5-[[3-(azepane-1-carbonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[3-(azepane-1-carbonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 372.42 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(azepane-1-carbonyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 26159639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).