1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone

C12H17N3O — CID 122598259

IUPAC1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone
SMILESCC(=O)N1CCCN(c2ccccn2)CC1
InChIInChI=1S/C12H17N3O/c1-11(16)14-7-4-8-15(10-9-14)12-5-2-3-6-13-12/h2-3,5-6H,4,7-10H2,1H3
InChIKeyHEKDSDSSKGSOEL-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.14
Rot. Bonds1

About 1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone

1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone (PubChem CID 122598259) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone
PubChem CID122598259
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone
SMILESCC(=O)N1CCCN(c2ccccn2)CC1
InChIInChI=1S/C12H17N3O/c1-11(16)14-7-4-8-15(10-9-14)12-5-2-3-6-13-12/h2-3,5-6H,4,7-10H2,1H3
InChIKeyHEKDSDSSKGSOEL-UHFFFAOYSA-N
XLogP1.14
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-acetylpiperazin-1-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 108508501
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
2-ethoxy-1-(4-pyridin-2-yl-1,4-diazepan-1-yl)propan-1-one
CID 75506654
3-(1-acetylpiperidin-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 72912225
1-methyl-4-pyridin-2-yl-1,4-diazepane
CID 11790022
1-[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 55002941
1-[4-(5-amino-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 55004594
[2-(azepan-1-yl)-4-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109174556
1-(2-pyridin-2-yl-2,7-diazaspiro[4.5]decan-7-yl)ethanone
CID 134074831
(5-phenyl-2-pyridinyl)-(4-pyridin-2-yl-1,4-diazepan-1-yl)methanone
CID 167843840
2,2,2-trichloro-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 885984
3,3-dimethyl-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 17217465

Frequently Asked Questions

What is the IUPAC name of 1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone (CID 122598259) is 1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone is CC(=O)N1CCCN(c2ccccn2)CC1.
What is the InChIKey of 1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone?
The InChIKey is HEKDSDSSKGSOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-11(16)14-7-4-8-15(10-9-14)12-5-2-3-6-13-12/h2-3,5-6H,4,7-10H2,1H3.
What are the key properties of 1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone?
1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone has a molecular weight of 219.29 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 122598259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).