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

C20H27N3O4 — CID 168538214

IUPAC2,2-dimethyl-5-[[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCN1CCN(CCc2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2)CC1
InChIInChI=1S/C20H27N3O4/c1-20(2)26-18(24)17(19(25)27-20)14-21-16-6-4-15(5-7-16)8-9-23-12-10-22(3)11-13-23/h4-7,14,21H,8-13H2,1-3H3
InChIKeyRALAAXNHESDIOJ-UHFFFAOYSA-N
MW373.45 g/mol
LogP1.61
Rot. Bonds5

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

2,2-dimethyl-5-[[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168538214) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168538214
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name2,2-dimethyl-5-[[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]methylidene]-1,3-dioxane-4,6-dione
SMILESCN1CCN(CCc2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2)CC1
InChIInChI=1S/C20H27N3O4/c1-20(2)26-18(24)17(19(25)27-20)14-21-16-6-4-15(5-7-16)8-9-23-12-10-22(3)11-13-23/h4-7,14,21H,8-13H2,1-3H3
InChIKeyRALAAXNHESDIOJ-UHFFFAOYSA-N
XLogP1.61
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 51.61
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'}

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

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Related Compounds

2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]acetamide
CID 168540558
N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]hydroxylamine
CID 143042806
1-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]piperidine-4-carboxylic acid
CID 168540267
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-[[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]methylidene]-1,3-dioxane-4,6-dione
CID 168537447
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-ethylbenzamide
CID 17234429
5-[(4-cyclopropylsulfonylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540429
5-[[4-(4-hydroxybenzoyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538877
ethyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]carbamate
CID 168537145
N-[4-(2-piperidin-1-ylethyl)phenyl]formamide
CID 168653068
1-[2-(4-iodophenyl)ethyl]-4-methylpiperazine
CID 134846491
ethane;N-ethenyl-3-[2-(4-methylpiperazin-1-yl)ethyl]aniline
CID 143242088

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]methylidene]-1,3-dioxane-4,6-dione (CID 168538214) is 2,2-dimethyl-5-[[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]methylidene]-1,3-dioxane-4,6-dione is CN1CCN(CCc2ccc(NC=C3C(=O)OC(C)(C)OC3=O)cc2)CC1.
What is the InChIKey of 2,2-dimethyl-5-[[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is RALAAXNHESDIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-20(2)26-18(24)17(19(25)27-20)14-21-16-6-4-15(5-7-16)8-9-23-12-10-22(3)11-13-23/h4-7,14,21H,8-13H2,1-3H3.
What are the key properties of 2,2-dimethyl-5-[[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 373.45 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168538214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).