2-[[6-(2-aminoethyl)-3-pyridinyl]oxy]-1-(azepan-1-yl)propan-1-one

C16H25N3O2 — CID 79790443

IUPAC2-[[6-(2-aminoethyl)-3-pyridinyl]oxy]-1-(azepan-1-yl)propan-1-one
SMILESCC(Oc1ccc(CCN)nc1)C(=O)N1CCCCCC1
InChIInChI=1S/C16H25N3O2/c1-13(16(20)19-10-4-2-3-5-11-19)21-15-7-6-14(8-9-17)18-12-15/h6-7,12-13H,2-5,8-11,17H2,1H3
InChIKeyNYDJABXAKBVLSH-UHFFFAOYSA-N
MW291.40 g/mol
LogP1.75
Rot. Bonds5

About 2-[[6-(2-aminoethyl)-3-pyridinyl]oxy]-1-(azepan-1-yl)propan-1-one

2-[[6-(2-aminoethyl)-3-pyridinyl]oxy]-1-(azepan-1-yl)propan-1-one (PubChem CID 79790443) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 2-[[6-(2-aminoethyl)-3-pyridinyl]oxy]-1-(azepan-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[[6-(2-aminoethyl)-3-pyridinyl]oxy]-1-(azepan-1-yl)propan-1-one
PubChem CID79790443
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name2-[[6-(2-aminoethyl)-3-pyridinyl]oxy]-1-(azepan-1-yl)propan-1-one
SMILESCC(Oc1ccc(CCN)nc1)C(=O)N1CCCCCC1
InChIInChI=1S/C16H25N3O2/c1-13(16(20)19-10-4-2-3-5-11-19)21-15-7-6-14(8-9-17)18-12-15/h6-7,12-13H,2-5,8-11,17H2,1H3
InChIKeyNYDJABXAKBVLSH-UHFFFAOYSA-N
XLogP1.75
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azepan-1-yl)-2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]propan-1-one
CID 79800104
5-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxypyridine-2-carboxylic acid
CID 79794863
2-[[6-(propylaminomethyl)-3-pyridinyl]oxy]-1-pyrrolidin-1-ylpropan-1-one
CID 79781284
2-(3,4-difluorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 112788400
2-(3,4-dichlorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 112787311
2-[4-(2-aminopropyl)phenoxy]-1-piperidin-1-ylpropan-1-one
CID 60906848
2-(4-hydroxyphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 43143333
(2S)-2-(4-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 94299244
2-[2-(2-aminoethyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 54931415
(2R)-2-(4-propan-2-ylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 95358331
1-(azepan-1-yl)-2-(4-methylsulfanylphenoxy)propan-1-one
CID 86909547
2-(4-bromo-3-fluorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 65202836

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-aminoethyl)-3-pyridinyl]oxy]-1-(azepan-1-yl)propan-1-one?
The IUPAC name of 2-[[6-(2-aminoethyl)-3-pyridinyl]oxy]-1-(azepan-1-yl)propan-1-one (CID 79790443) is 2-[[6-(2-aminoethyl)-3-pyridinyl]oxy]-1-(azepan-1-yl)propan-1-one.
What is the SMILES notation for 2-[[6-(2-aminoethyl)-3-pyridinyl]oxy]-1-(azepan-1-yl)propan-1-one?
The canonical SMILES for 2-[[6-(2-aminoethyl)-3-pyridinyl]oxy]-1-(azepan-1-yl)propan-1-one is CC(Oc1ccc(CCN)nc1)C(=O)N1CCCCCC1.
What is the InChIKey of 2-[[6-(2-aminoethyl)-3-pyridinyl]oxy]-1-(azepan-1-yl)propan-1-one?
The InChIKey is NYDJABXAKBVLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-13(16(20)19-10-4-2-3-5-11-19)21-15-7-6-14(8-9-17)18-12-15/h6-7,12-13H,2-5,8-11,17H2,1H3.
What are the key properties of 2-[[6-(2-aminoethyl)-3-pyridinyl]oxy]-1-(azepan-1-yl)propan-1-one?
2-[[6-(2-aminoethyl)-3-pyridinyl]oxy]-1-(azepan-1-yl)propan-1-one has a molecular weight of 291.40 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-aminoethyl)-3-pyridinyl]oxy]-1-(azepan-1-yl)propan-1-one is sourced from PubChem (CID 79790443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).