(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl) benzoate

C16H21NO2 — CID 22395603

IUPAC(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl) benzoate
SMILESCC1(C)C=C(OC(=O)c2ccccc2)CC(C)(C)N1
InChIInChI=1S/C16H21NO2/c1-15(2)10-13(11-16(3,4)17-15)19-14(18)12-8-6-5-7-9-12/h5-10,17H,11H2,1-4H3
InChIKeyBENGSUFYEFPSJJ-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.28
Rot. Bonds2

About (2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl) benzoate

(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl) benzoate (PubChem CID 22395603) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl) benzoate.

Molecular Properties

Compound Name(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl) benzoate
PubChem CID22395603
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl) benzoate
SMILESCC1(C)C=C(OC(=O)c2ccccc2)CC(C)(C)N1
InChIInChI=1S/C16H21NO2/c1-15(2)10-13(11-16(3,4)17-15)19-14(18)12-8-6-5-7-9-12/h5-10,17H,11H2,1-4H3
InChIKeyBENGSUFYEFPSJJ-UHFFFAOYSA-N
XLogP3.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl) benzoate?
The IUPAC name of (2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl) benzoate (CID 22395603) is (2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl) benzoate.
What is the SMILES notation for (2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl) benzoate?
The canonical SMILES for (2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl) benzoate is CC1(C)C=C(OC(=O)c2ccccc2)CC(C)(C)N1.
What is the InChIKey of (2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl) benzoate?
The InChIKey is BENGSUFYEFPSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-15(2)10-13(11-16(3,4)17-15)19-14(18)12-8-6-5-7-9-12/h5-10,17H,11H2,1-4H3.
What are the key properties of (2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl) benzoate?
(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl) benzoate has a molecular weight of 259.35 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl) benzoate is sourced from PubChem (CID 22395603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).