2-[2-[(4E)-4-(methoxymethylidene)-2,6,6-trimethylpiperidin-2-yl]ethyl]-2,6,6-trimethylpiperidin-4-one

C20H36N2O2 — CID 164869615

IUPAC2-[2-[(4E)-4-(methoxymethylidene)-2,6,6-trimethylpiperidin-2-yl]ethyl]-2,6,6-trimethylpiperidin-4-one
SMILESCO/C=C1\CC(C)(C)NC(C)(CCC2(C)CC(=O)CC(C)(C)N2)C1
InChIInChI=1S/C20H36N2O2/c1-17(2)10-15(14-24-7)11-19(5,21-17)8-9-20(6)13-16(23)12-18(3,4)22-20/h14,21-22H,8-13H2,1-7H3/b15-14+
InChIKeyZZWVZAZVTPQMFS-CCEZHUSRSA-N
MW336.52 g/mol
LogP3.71
Rot. Bonds4

About 2-[2-[(4E)-4-(methoxymethylidene)-2,6,6-trimethylpiperidin-2-yl]ethyl]-2,6,6-trimethylpiperidin-4-one

2-[2-[(4E)-4-(methoxymethylidene)-2,6,6-trimethylpiperidin-2-yl]ethyl]-2,6,6-trimethylpiperidin-4-one (PubChem CID 164869615) has the molecular formula C20H36N2O2 and a molecular weight of 336.52 g/mol. Its IUPAC name is 2-[2-[(4E)-4-(methoxymethylidene)-2,6,6-trimethylpiperidin-2-yl]ethyl]-2,6,6-trimethylpiperidin-4-one.

Molecular Properties

Compound Name2-[2-[(4E)-4-(methoxymethylidene)-2,6,6-trimethylpiperidin-2-yl]ethyl]-2,6,6-trimethylpiperidin-4-one
PubChem CID164869615
Molecular FormulaC20H36N2O2
Molecular Weight336.52 g/mol
Exact Mass336.28
IUPAC Name2-[2-[(4E)-4-(methoxymethylidene)-2,6,6-trimethylpiperidin-2-yl]ethyl]-2,6,6-trimethylpiperidin-4-one
SMILESCO/C=C1\CC(C)(C)NC(C)(CCC2(C)CC(=O)CC(C)(C)N2)C1
InChIInChI=1S/C20H36N2O2/c1-17(2)10-15(14-24-7)11-19(5,21-17)8-9-20(6)13-16(23)12-18(3,4)22-20/h14,21-22H,8-13H2,1-7H3/b15-14+
InChIKeyZZWVZAZVTPQMFS-CCEZHUSRSA-N
XLogP3.71
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4E)-4-(methoxymethylidene)-2,6,6-trimethylpiperidin-2-yl]ethyl]-2,6,6-trimethylpiperidin-4-one?
The IUPAC name of 2-[2-[(4E)-4-(methoxymethylidene)-2,6,6-trimethylpiperidin-2-yl]ethyl]-2,6,6-trimethylpiperidin-4-one (CID 164869615) is 2-[2-[(4E)-4-(methoxymethylidene)-2,6,6-trimethylpiperidin-2-yl]ethyl]-2,6,6-trimethylpiperidin-4-one.
What is the SMILES notation for 2-[2-[(4E)-4-(methoxymethylidene)-2,6,6-trimethylpiperidin-2-yl]ethyl]-2,6,6-trimethylpiperidin-4-one?
The canonical SMILES for 2-[2-[(4E)-4-(methoxymethylidene)-2,6,6-trimethylpiperidin-2-yl]ethyl]-2,6,6-trimethylpiperidin-4-one is CO/C=C1\CC(C)(C)NC(C)(CCC2(C)CC(=O)CC(C)(C)N2)C1.
What is the InChIKey of 2-[2-[(4E)-4-(methoxymethylidene)-2,6,6-trimethylpiperidin-2-yl]ethyl]-2,6,6-trimethylpiperidin-4-one?
The InChIKey is ZZWVZAZVTPQMFS-CCEZHUSRSA-N. The full InChI is InChI=1S/C20H36N2O2/c1-17(2)10-15(14-24-7)11-19(5,21-17)8-9-20(6)13-16(23)12-18(3,4)22-20/h14,21-22H,8-13H2,1-7H3/b15-14+.
What are the key properties of 2-[2-[(4E)-4-(methoxymethylidene)-2,6,6-trimethylpiperidin-2-yl]ethyl]-2,6,6-trimethylpiperidin-4-one?
2-[2-[(4E)-4-(methoxymethylidene)-2,6,6-trimethylpiperidin-2-yl]ethyl]-2,6,6-trimethylpiperidin-4-one has a molecular weight of 336.52 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4E)-4-(methoxymethylidene)-2,6,6-trimethylpiperidin-2-yl]ethyl]-2,6,6-trimethylpiperidin-4-one is sourced from PubChem (CID 164869615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).