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

C19H25N3O4 — CID 168538740

IUPAC5-[[2-(4-ethylpiperazin-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCN1CCN(c2ccccc2NC=C2C(=O)OC(C)(C)OC2=O)CC1
InChIInChI=1S/C19H25N3O4/c1-4-21-9-11-22(12-10-21)16-8-6-5-7-15(16)20-13-14-17(23)25-19(2,3)26-18(14)24/h5-8,13,20H,4,9-12H2,1-3H3
InChIKeyDUOFPVKMTSXFHV-UHFFFAOYSA-N
MW359.43 g/mol
LogP1.96
Rot. Bonds4

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

5-[[2-(4-ethylpiperazin-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168538740) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is 5-[[2-(4-ethylpiperazin-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[2-(4-ethylpiperazin-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168538740
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name5-[[2-(4-ethylpiperazin-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCN1CCN(c2ccccc2NC=C2C(=O)OC(C)(C)OC2=O)CC1
InChIInChI=1S/C19H25N3O4/c1-4-21-9-11-22(12-10-21)16-8-6-5-7-15(16)20-13-14-17(23)25-19(2,3)26-18(14)24/h5-8,13,20H,4,9-12H2,1-3H3
InChIKeyDUOFPVKMTSXFHV-UHFFFAOYSA-N
XLogP1.96
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

2,2-dimethyl-5-[(2-pyrrol-1-ylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168536968
2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(2-morpholin-4-ylphenyl)benzamide
CID 168537948
5-[[2-fluoro-6-(4-methylpiperazin-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539851
2,2-dimethyl-5-[(2-propylsulfonylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168537991
5-[[5-chloro-2-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539381
5-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-pyrrolidin-1-ylbenzoic acid
CID 168537556
N-[2-(4-ethylpiperazin-1-yl)phenyl]-2-(methylamino)acetamide
CID 119901038
4-amino-N-[2-(4-ethylpiperazin-1-yl)phenyl]butanamide;trihydrochloride
CID 119901069
2,2-dimethyl-5-[[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168538214
N-[2-(4-ethylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 46534125
1-[2-(4-ethylpiperazin-1-yl)phenyl]-3-(furan-2-ylmethyl)urea
CID 52541821
N-[2-(4-ethylpiperazin-1-yl)phenyl]-4-(methylamino)butanamide;trihydrochloride
CID 119901029

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-ethylpiperazin-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[2-(4-ethylpiperazin-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168538740) is 5-[[2-(4-ethylpiperazin-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[2-(4-ethylpiperazin-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[2-(4-ethylpiperazin-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCN1CCN(c2ccccc2NC=C2C(=O)OC(C)(C)OC2=O)CC1.
What is the InChIKey of 5-[[2-(4-ethylpiperazin-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is DUOFPVKMTSXFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-4-21-9-11-22(12-10-21)16-8-6-5-7-15(16)20-13-14-17(23)25-19(2,3)26-18(14)24/h5-8,13,20H,4,9-12H2,1-3H3.
What are the key properties of 5-[[2-(4-ethylpiperazin-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[2-(4-ethylpiperazin-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 359.43 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-ethylpiperazin-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168538740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).