5,5-dimethyl-1-[[6-(methylamino)-3-pyridinyl]methyl]azepan-2-one

C15H23N3O — CID 65284295

IUPAC5,5-dimethyl-1-[[6-(methylamino)-3-pyridinyl]methyl]azepan-2-one
SMILESCNc1ccc(CN2CCC(C)(C)CCC2=O)cn1
InChIInChI=1S/C15H23N3O/c1-15(2)7-6-14(19)18(9-8-15)11-12-4-5-13(16-3)17-10-12/h4-5,10H,6-9,11H2,1-3H3,(H,16,17)
InChIKeyWCCJEXXYZJNKCY-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.66
Rot. Bonds3

About 5,5-dimethyl-1-[[6-(methylamino)-3-pyridinyl]methyl]azepan-2-one

5,5-dimethyl-1-[[6-(methylamino)-3-pyridinyl]methyl]azepan-2-one (PubChem CID 65284295) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 5,5-dimethyl-1-[[6-(methylamino)-3-pyridinyl]methyl]azepan-2-one.

Molecular Properties

Compound Name5,5-dimethyl-1-[[6-(methylamino)-3-pyridinyl]methyl]azepan-2-one
PubChem CID65284295
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name5,5-dimethyl-1-[[6-(methylamino)-3-pyridinyl]methyl]azepan-2-one
SMILESCNc1ccc(CN2CCC(C)(C)CCC2=O)cn1
InChIInChI=1S/C15H23N3O/c1-15(2)7-6-14(19)18(9-8-15)11-12-4-5-13(16-3)17-10-12/h4-5,10H,6-9,11H2,1-3H3,(H,16,17)
InChIKeyWCCJEXXYZJNKCY-UHFFFAOYSA-N
XLogP2.66
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-[[6-(methylamino)-3-pyridinyl]methyl]azepan-2-one?
The IUPAC name of 5,5-dimethyl-1-[[6-(methylamino)-3-pyridinyl]methyl]azepan-2-one (CID 65284295) is 5,5-dimethyl-1-[[6-(methylamino)-3-pyridinyl]methyl]azepan-2-one.
What is the SMILES notation for 5,5-dimethyl-1-[[6-(methylamino)-3-pyridinyl]methyl]azepan-2-one?
The canonical SMILES for 5,5-dimethyl-1-[[6-(methylamino)-3-pyridinyl]methyl]azepan-2-one is CNc1ccc(CN2CCC(C)(C)CCC2=O)cn1.
What is the InChIKey of 5,5-dimethyl-1-[[6-(methylamino)-3-pyridinyl]methyl]azepan-2-one?
The InChIKey is WCCJEXXYZJNKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-15(2)7-6-14(19)18(9-8-15)11-12-4-5-13(16-3)17-10-12/h4-5,10H,6-9,11H2,1-3H3,(H,16,17).
What are the key properties of 5,5-dimethyl-1-[[6-(methylamino)-3-pyridinyl]methyl]azepan-2-one?
5,5-dimethyl-1-[[6-(methylamino)-3-pyridinyl]methyl]azepan-2-one has a molecular weight of 261.37 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-[[6-(methylamino)-3-pyridinyl]methyl]azepan-2-one is sourced from PubChem (CID 65284295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).