1-(5-benzyl-3,4-dihydropyridin-6-yl)-2-methylpropan-1-one

C16H19NO — CID 91493209

IUPAC1-(5-benzyl-3,4-dihydropyridin-6-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)C1=C(Cc2ccccc2)CCC=N1
InChIInChI=1S/C16H19NO/c1-12(2)16(18)15-14(9-6-10-17-15)11-13-7-4-3-5-8-13/h3-5,7-8,10,12H,6,9,11H2,1-2H3
InChIKeyNGIVCJYZJGTIJL-UHFFFAOYSA-N
MW241.33 g/mol
LogP3.57
Rot. Bonds4

About 1-(5-benzyl-3,4-dihydropyridin-6-yl)-2-methylpropan-1-one

1-(5-benzyl-3,4-dihydropyridin-6-yl)-2-methylpropan-1-one (PubChem CID 91493209) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 1-(5-benzyl-3,4-dihydropyridin-6-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(5-benzyl-3,4-dihydropyridin-6-yl)-2-methylpropan-1-one
PubChem CID91493209
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name1-(5-benzyl-3,4-dihydropyridin-6-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)C1=C(Cc2ccccc2)CCC=N1
InChIInChI=1S/C16H19NO/c1-12(2)16(18)15-14(9-6-10-17-15)11-13-7-4-3-5-8-13/h3-5,7-8,10,12H,6,9,11H2,1-2H3
InChIKeyNGIVCJYZJGTIJL-UHFFFAOYSA-N
XLogP3.57
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-benzyl-3,4-dihydropyridin-6-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(5-benzyl-3,4-dihydropyridin-6-yl)-2-methylpropan-1-one (CID 91493209) is 1-(5-benzyl-3,4-dihydropyridin-6-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(5-benzyl-3,4-dihydropyridin-6-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(5-benzyl-3,4-dihydropyridin-6-yl)-2-methylpropan-1-one is CC(C)C(=O)C1=C(Cc2ccccc2)CCC=N1.
What is the InChIKey of 1-(5-benzyl-3,4-dihydropyridin-6-yl)-2-methylpropan-1-one?
The InChIKey is NGIVCJYZJGTIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO/c1-12(2)16(18)15-14(9-6-10-17-15)11-13-7-4-3-5-8-13/h3-5,7-8,10,12H,6,9,11H2,1-2H3.
What are the key properties of 1-(5-benzyl-3,4-dihydropyridin-6-yl)-2-methylpropan-1-one?
1-(5-benzyl-3,4-dihydropyridin-6-yl)-2-methylpropan-1-one has a molecular weight of 241.33 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-benzyl-3,4-dihydropyridin-6-yl)-2-methylpropan-1-one is sourced from PubChem (CID 91493209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).