methyl (2E)-2-[1-methyl-3-(2,3,4,5-tetramethylphenyl)piperidin-4-ylidene]acetate

C19H27NO2 — CID 59972003

IUPACmethyl (2E)-2-[1-methyl-3-(2,3,4,5-tetramethylphenyl)piperidin-4-ylidene]acetate
SMILESCOC(=O)/C=C1\CCN(C)CC1c1cc(C)c(C)c(C)c1C
InChIInChI=1S/C19H27NO2/c1-12-9-17(15(4)14(3)13(12)2)18-11-20(5)8-7-16(18)10-19(21)22-6/h9-10,18H,7-8,11H2,1-6H3/b16-10+
InChIKeyHSTGLBRCABPIQA-MHWRWJLKSA-N
MW301.43 g/mol
LogP3.44
Rot. Bonds2

About methyl (2E)-2-[1-methyl-3-(2,3,4,5-tetramethylphenyl)piperidin-4-ylidene]acetate

methyl (2E)-2-[1-methyl-3-(2,3,4,5-tetramethylphenyl)piperidin-4-ylidene]acetate (PubChem CID 59972003) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is methyl (2E)-2-[1-methyl-3-(2,3,4,5-tetramethylphenyl)piperidin-4-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[1-methyl-3-(2,3,4,5-tetramethylphenyl)piperidin-4-ylidene]acetate
PubChem CID59972003
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Namemethyl (2E)-2-[1-methyl-3-(2,3,4,5-tetramethylphenyl)piperidin-4-ylidene]acetate
SMILESCOC(=O)/C=C1\CCN(C)CC1c1cc(C)c(C)c(C)c1C
InChIInChI=1S/C19H27NO2/c1-12-9-17(15(4)14(3)13(12)2)18-11-20(5)8-7-16(18)10-19(21)22-6/h9-10,18H,7-8,11H2,1-6H3/b16-10+
InChIKeyHSTGLBRCABPIQA-MHWRWJLKSA-N
XLogP3.44
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[1-methyl-3-(2,3,4,5-tetramethylphenyl)piperidin-4-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[1-methyl-3-(2,3,4,5-tetramethylphenyl)piperidin-4-ylidene]acetate (CID 59972003) is methyl (2E)-2-[1-methyl-3-(2,3,4,5-tetramethylphenyl)piperidin-4-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[1-methyl-3-(2,3,4,5-tetramethylphenyl)piperidin-4-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[1-methyl-3-(2,3,4,5-tetramethylphenyl)piperidin-4-ylidene]acetate is COC(=O)/C=C1\CCN(C)CC1c1cc(C)c(C)c(C)c1C.
What is the InChIKey of methyl (2E)-2-[1-methyl-3-(2,3,4,5-tetramethylphenyl)piperidin-4-ylidene]acetate?
The InChIKey is HSTGLBRCABPIQA-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H27NO2/c1-12-9-17(15(4)14(3)13(12)2)18-11-20(5)8-7-16(18)10-19(21)22-6/h9-10,18H,7-8,11H2,1-6H3/b16-10+.
What are the key properties of methyl (2E)-2-[1-methyl-3-(2,3,4,5-tetramethylphenyl)piperidin-4-ylidene]acetate?
methyl (2E)-2-[1-methyl-3-(2,3,4,5-tetramethylphenyl)piperidin-4-ylidene]acetate has a molecular weight of 301.43 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[1-methyl-3-(2,3,4,5-tetramethylphenyl)piperidin-4-ylidene]acetate is sourced from PubChem (CID 59972003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).