1-[[6-(methylamino)-2-pyridinyl]methyl]-5-propan-2-ylazepan-2-one

C16H25N3O — CID 79234023

IUPAC1-[[6-(methylamino)-2-pyridinyl]methyl]-5-propan-2-ylazepan-2-one
SMILESCNc1cccc(CN2CCC(C(C)C)CCC2=O)n1
InChIInChI=1S/C16H25N3O/c1-12(2)13-7-8-16(20)19(10-9-13)11-14-5-4-6-15(17-3)18-14/h4-6,12-13H,7-11H2,1-3H3,(H,17,18)
InChIKeyDFKULUZMNIUDML-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.91
Rot. Bonds4

About 1-[[6-(methylamino)-2-pyridinyl]methyl]-5-propan-2-ylazepan-2-one

1-[[6-(methylamino)-2-pyridinyl]methyl]-5-propan-2-ylazepan-2-one (PubChem CID 79234023) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-[[6-(methylamino)-2-pyridinyl]methyl]-5-propan-2-ylazepan-2-one.

Molecular Properties

Compound Name1-[[6-(methylamino)-2-pyridinyl]methyl]-5-propan-2-ylazepan-2-one
PubChem CID79234023
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name1-[[6-(methylamino)-2-pyridinyl]methyl]-5-propan-2-ylazepan-2-one
SMILESCNc1cccc(CN2CCC(C(C)C)CCC2=O)n1
InChIInChI=1S/C16H25N3O/c1-12(2)13-7-8-16(20)19(10-9-13)11-14-5-4-6-15(17-3)18-14/h4-6,12-13H,7-11H2,1-3H3,(H,17,18)
InChIKeyDFKULUZMNIUDML-UHFFFAOYSA-N
XLogP2.91
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(methylamino)-2-pyridinyl]methyl]-5-propan-2-ylazepan-2-one?
The IUPAC name of 1-[[6-(methylamino)-2-pyridinyl]methyl]-5-propan-2-ylazepan-2-one (CID 79234023) is 1-[[6-(methylamino)-2-pyridinyl]methyl]-5-propan-2-ylazepan-2-one.
What is the SMILES notation for 1-[[6-(methylamino)-2-pyridinyl]methyl]-5-propan-2-ylazepan-2-one?
The canonical SMILES for 1-[[6-(methylamino)-2-pyridinyl]methyl]-5-propan-2-ylazepan-2-one is CNc1cccc(CN2CCC(C(C)C)CCC2=O)n1.
What is the InChIKey of 1-[[6-(methylamino)-2-pyridinyl]methyl]-5-propan-2-ylazepan-2-one?
The InChIKey is DFKULUZMNIUDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-12(2)13-7-8-16(20)19(10-9-13)11-14-5-4-6-15(17-3)18-14/h4-6,12-13H,7-11H2,1-3H3,(H,17,18).
What are the key properties of 1-[[6-(methylamino)-2-pyridinyl]methyl]-5-propan-2-ylazepan-2-one?
1-[[6-(methylamino)-2-pyridinyl]methyl]-5-propan-2-ylazepan-2-one has a molecular weight of 275.40 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(methylamino)-2-pyridinyl]methyl]-5-propan-2-ylazepan-2-one is sourced from PubChem (CID 79234023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).