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

C21H27NO5 — CID 168599810

IUPAC2,2-dimethyl-5-[[2-(3-piperidin-1-ylpropoxy)phenyl]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccccc2OCCCN2CCCCC2)C(=O)O1
InChIInChI=1S/C21H27NO5/c1-21(2)26-19(23)17(20(24)27-21)15-16-9-4-5-10-18(16)25-14-8-13-22-11-6-3-7-12-22/h4-5,9-10,15H,3,6-8,11-14H2,1-2H3
InChIKeyCOFDEDWNPCQLCP-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.16
Rot. Bonds6

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

2,2-dimethyl-5-[[2-(3-piperidin-1-ylpropoxy)phenyl]methylidene]-1,3-dioxane-4,6-dione (PubChem CID 168599810) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is 2,2-dimethyl-5-[[2-(3-piperidin-1-ylpropoxy)phenyl]methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[[2-(3-piperidin-1-ylpropoxy)phenyl]methylidene]-1,3-dioxane-4,6-dione
PubChem CID168599810
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name2,2-dimethyl-5-[[2-(3-piperidin-1-ylpropoxy)phenyl]methylidene]-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2ccccc2OCCCN2CCCCC2)C(=O)O1
InChIInChI=1S/C21H27NO5/c1-21(2)26-19(23)17(20(24)27-21)15-16-9-4-5-10-18(16)25-14-8-13-22-11-6-3-7-12-22/h4-5,9-10,15H,3,6-8,11-14H2,1-2H3
InChIKeyCOFDEDWNPCQLCP-UHFFFAOYSA-N
XLogP3.16
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.16
H-Bond Donors ≤ 50
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'}

Analyze 2,2-dimethyl-5-[[2-(3-piperidin-1-ylpropoxy)phenyl]methylidene]-1,3-dioxane-4,6-dione with MolForge

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Related Compounds

2,2-dimethyl-5-[[2-(2-piperidin-1-ylethoxy)phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168599807
2,2-dimethyl-5-[[2-(2-morpholin-4-ylethoxy)phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168599804
5-[[2-(2-hydroxyethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600128
[2-(3-piperidin-1-ylpropoxy)phenyl]methylidenehydrazine
CID 168530377
2,2-dimethyl-5-[[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 168600290
1-[3-(2-ethylphenoxy)propyl]pyrrolidine
CID 2262767
1-[3-(2-chlorophenoxy)propyl]piperidine
CID 2058914
1-[3-(2-bromophenoxy)propyl]azepane
CID 2195329
1-[4-[2-[(E)-2-phenylethenyl]phenoxy]butyl]azepane
CID 70526767
1-[2-(3-piperidin-1-ylpropoxy)phenyl]propan-2-one
CID 142037946
1-[3-(2-ethylsulfanylphenoxy)propyl]piperidine
CID 100673269
2-[2-(3-pyrrolidin-1-ylpropoxy)phenyl]acetic acid
CID 11108172

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[[2-(3-piperidin-1-ylpropoxy)phenyl]methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[[2-(3-piperidin-1-ylpropoxy)phenyl]methylidene]-1,3-dioxane-4,6-dione (CID 168599810) is 2,2-dimethyl-5-[[2-(3-piperidin-1-ylpropoxy)phenyl]methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[[2-(3-piperidin-1-ylpropoxy)phenyl]methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[[2-(3-piperidin-1-ylpropoxy)phenyl]methylidene]-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2ccccc2OCCCN2CCCCC2)C(=O)O1.
What is the InChIKey of 2,2-dimethyl-5-[[2-(3-piperidin-1-ylpropoxy)phenyl]methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is COFDEDWNPCQLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5/c1-21(2)26-19(23)17(20(24)27-21)15-16-9-4-5-10-18(16)25-14-8-13-22-11-6-3-7-12-22/h4-5,9-10,15H,3,6-8,11-14H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-[[2-(3-piperidin-1-ylpropoxy)phenyl]methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[[2-(3-piperidin-1-ylpropoxy)phenyl]methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 373.45 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[[2-(3-piperidin-1-ylpropoxy)phenyl]methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168599810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).