3-[(2-methoxy-4-pyridinyl)methylamino]azepan-2-one

C13H19N3O2 — CID 62989736

IUPAC3-[(2-methoxy-4-pyridinyl)methylamino]azepan-2-one
SMILESCOc1cc(CNC2CCCCNC2=O)ccn1
InChIInChI=1S/C13H19N3O2/c1-18-12-8-10(5-7-14-12)9-16-11-4-2-3-6-15-13(11)17/h5,7-8,11,16H,2-4,6,9H2,1H3,(H,15,17)
InChIKeyOMBQCTFPDAQUCK-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.85
Rot. Bonds4

About 3-[(2-methoxy-4-pyridinyl)methylamino]azepan-2-one

3-[(2-methoxy-4-pyridinyl)methylamino]azepan-2-one (PubChem CID 62989736) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-[(2-methoxy-4-pyridinyl)methylamino]azepan-2-one.

Molecular Properties

Compound Name3-[(2-methoxy-4-pyridinyl)methylamino]azepan-2-one
PubChem CID62989736
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name3-[(2-methoxy-4-pyridinyl)methylamino]azepan-2-one
SMILESCOc1cc(CNC2CCCCNC2=O)ccn1
InChIInChI=1S/C13H19N3O2/c1-18-12-8-10(5-7-14-12)9-16-11-4-2-3-6-15-13(11)17/h5,7-8,11,16H,2-4,6,9H2,1H3,(H,15,17)
InChIKeyOMBQCTFPDAQUCK-UHFFFAOYSA-N
XLogP0.85
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-fluoro-4-methoxyphenyl)methylamino]azepan-2-one
CID 60763102
3-[(3,4-dichlorophenyl)methylamino]azepan-2-one
CID 43687986
(3R)-3-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]azepan-2-one
CID 1059014
3-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]azepan-2-one
CID 3938018
3-[(3,5-dimethoxyphenyl)methylamino]piperidin-2-one
CID 62093209
3-[(4-hydroxy-3,5-dimethoxyphenyl)methylamino]piperidin-2-one
CID 62093570
N-[(2-methoxy-4-pyridinyl)methyl]azepan-4-amine
CID 113361573
(3S)-3-(benzylamino)azepan-2-one
CID 40582762
3-[(4-butoxyphenyl)methylamino]azepan-2-one
CID 43687950
3-[(3,4,5-trimethoxyphenyl)methylamino]piperidin-2-one
CID 62093386
3-[(2-methoxy-4-pyridinyl)methylamino]-1-methylpyrrolidine-2,5-dione
CID 62991848
3-[(3,4-dimethylphenyl)methylamino]piperidin-2-one
CID 55033629

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-4-pyridinyl)methylamino]azepan-2-one?
The IUPAC name of 3-[(2-methoxy-4-pyridinyl)methylamino]azepan-2-one (CID 62989736) is 3-[(2-methoxy-4-pyridinyl)methylamino]azepan-2-one.
What is the SMILES notation for 3-[(2-methoxy-4-pyridinyl)methylamino]azepan-2-one?
The canonical SMILES for 3-[(2-methoxy-4-pyridinyl)methylamino]azepan-2-one is COc1cc(CNC2CCCCNC2=O)ccn1.
What is the InChIKey of 3-[(2-methoxy-4-pyridinyl)methylamino]azepan-2-one?
The InChIKey is OMBQCTFPDAQUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-18-12-8-10(5-7-14-12)9-16-11-4-2-3-6-15-13(11)17/h5,7-8,11,16H,2-4,6,9H2,1H3,(H,15,17).
What are the key properties of 3-[(2-methoxy-4-pyridinyl)methylamino]azepan-2-one?
3-[(2-methoxy-4-pyridinyl)methylamino]azepan-2-one has a molecular weight of 249.31 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-4-pyridinyl)methylamino]azepan-2-one is sourced from PubChem (CID 62989736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).