3-methyl-1-(pyridin-2-ylmethyl)-1,4-diazocan-2-one

C13H19N3O — CID 117016241

IUPAC3-methyl-1-(pyridin-2-ylmethyl)-1,4-diazocan-2-one
SMILESCC1NCCCCN(Cc2ccccn2)C1=O
InChIInChI=1S/C13H19N3O/c1-11-13(17)16(9-5-4-7-14-11)10-12-6-2-3-8-15-12/h2-3,6,8,11,14H,4-5,7,9-10H2,1H3
InChIKeyQENIZOXEXXQTOF-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.18
Rot. Bonds2

About 3-methyl-1-(pyridin-2-ylmethyl)-1,4-diazocan-2-one

3-methyl-1-(pyridin-2-ylmethyl)-1,4-diazocan-2-one (PubChem CID 117016241) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-methyl-1-(pyridin-2-ylmethyl)-1,4-diazocan-2-one.

Molecular Properties

Compound Name3-methyl-1-(pyridin-2-ylmethyl)-1,4-diazocan-2-one
PubChem CID117016241
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name3-methyl-1-(pyridin-2-ylmethyl)-1,4-diazocan-2-one
SMILESCC1NCCCCN(Cc2ccccn2)C1=O
InChIInChI=1S/C13H19N3O/c1-11-13(17)16(9-5-4-7-14-11)10-12-6-2-3-8-15-12/h2-3,6,8,11,14H,4-5,7,9-10H2,1H3
InChIKeyQENIZOXEXXQTOF-UHFFFAOYSA-N
XLogP1.18
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-(pyridin-2-ylmethyl)piperazin-2-one
CID 63606119
3-methyl-1-(pyridin-2-ylmethyl)piperazine-2,6-dione
CID 66074326
3-methyl-1-pyridin-2-yl-1,4-diazepan-2-one
CID 115102065
3-(methylamino)-4-methylidene-1-(pyridin-2-ylmethyl)azepan-2-one
CID 89340854
1-[(3,5-dimethylphenyl)methyl]-3-methyl-1,4-diazepan-2-one
CID 63258782
1-[(1-cyclopentylpyrazol-3-yl)methyl]-3-methyl-1,4-diazepan-2-one
CID 64777103
5-methyl-3-(methylamino)-1-(pyridin-2-ylmethyl)azepan-2-one
CID 20590041
3-methyl-1-[(1-methylpyrazol-3-yl)methyl]piperazin-2-one
CID 82877165
1-[(2,4-dichlorophenyl)methyl]-3-methyl-1,4-diazepan-2-one
CID 63258906
3-methyl-1-(pyridin-2-ylmethyl)piperazine;hydrochloride
CID 71639374
1-[(3,4-difluorophenyl)methyl]-3-methyl-1,4-diazepan-2-one
CID 82929772
(4aS,8aR)-4a-methyl-5-(pyridin-2-ylmethyl)-1,2,3,4,6,7,8,8a-octahydro-1,5-naphthyridine
CID 110138265

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(pyridin-2-ylmethyl)-1,4-diazocan-2-one?
The IUPAC name of 3-methyl-1-(pyridin-2-ylmethyl)-1,4-diazocan-2-one (CID 117016241) is 3-methyl-1-(pyridin-2-ylmethyl)-1,4-diazocan-2-one.
What is the SMILES notation for 3-methyl-1-(pyridin-2-ylmethyl)-1,4-diazocan-2-one?
The canonical SMILES for 3-methyl-1-(pyridin-2-ylmethyl)-1,4-diazocan-2-one is CC1NCCCCN(Cc2ccccn2)C1=O.
What is the InChIKey of 3-methyl-1-(pyridin-2-ylmethyl)-1,4-diazocan-2-one?
The InChIKey is QENIZOXEXXQTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-11-13(17)16(9-5-4-7-14-11)10-12-6-2-3-8-15-12/h2-3,6,8,11,14H,4-5,7,9-10H2,1H3.
What are the key properties of 3-methyl-1-(pyridin-2-ylmethyl)-1,4-diazocan-2-one?
3-methyl-1-(pyridin-2-ylmethyl)-1,4-diazocan-2-one has a molecular weight of 233.31 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(pyridin-2-ylmethyl)-1,4-diazocan-2-one is sourced from PubChem (CID 117016241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).