1-(1,4-diazepan-1-yl)-3-pyridin-2-ylpropan-2-one

C13H19N3O — CID 116565633

IUPAC1-(1,4-diazepan-1-yl)-3-pyridin-2-ylpropan-2-one
SMILESO=C(Cc1ccccn1)CN1CCCNCC1
InChIInChI=1S/C13H19N3O/c17-13(10-12-4-1-2-6-15-12)11-16-8-3-5-14-7-9-16/h1-2,4,6,14H,3,5,7-11H2
InChIKeyMDYHYGFUSGUZIR-UHFFFAOYSA-N
MW233.31 g/mol
LogP0.49
Rot. Bonds4

About 1-(1,4-diazepan-1-yl)-3-pyridin-2-ylpropan-2-one

1-(1,4-diazepan-1-yl)-3-pyridin-2-ylpropan-2-one (PubChem CID 116565633) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-3-pyridin-2-ylpropan-2-one.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-3-pyridin-2-ylpropan-2-one
PubChem CID116565633
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name1-(1,4-diazepan-1-yl)-3-pyridin-2-ylpropan-2-one
SMILESO=C(Cc1ccccn1)CN1CCCNCC1
InChIInChI=1S/C13H19N3O/c17-13(10-12-4-1-2-6-15-12)11-16-8-3-5-14-7-9-16/h1-2,4,6,14H,3,5,7-11H2
InChIKeyMDYHYGFUSGUZIR-UHFFFAOYSA-N
XLogP0.49
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1,4-diazepan-1-yl)-3-pyridin-2-ylpropan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-pyridin-2-ylethyl)-1,4-diazepane
CID 8022497
1-(2-chlorophenyl)-3-(1,4-diazepan-1-yl)propan-2-one
CID 116565588
1-piperazin-1-yl-3-quinolin-4-ylpropan-2-one
CID 116559522
piperazine;1-(pyridin-2-ylmethyl)piperazine
CID 174820345
1-(pyridin-2-ylmethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
CID 22648051
1-(2-bromo-3-fluorophenyl)-3-(1,4-diazepan-1-yl)propan-2-one
CID 116565615
1-(1,4-diazepan-1-yl)-3-imidazo[2,1-b][1,3]thiazol-6-ylpropan-2-one
CID 116565662
1-(1,4-diazepan-1-yl)-3-(1,3-thiazol-5-yl)propan-2-one
CID 116565556
4-(2-pyridin-2-ylacetyl)-1,4-diazepan-2-one
CID 65361208
ethane;1-(pyridin-2-ylmethyl)-1,4,7,10-tetrazacyclododecane
CID 171786933
methanamine;1-(pyridin-2-ylmethyl)piperazine
CID 142253020
2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(pyridin-2-ylmethyl)acetamide
CID 43565765

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-3-pyridin-2-ylpropan-2-one?
The IUPAC name of 1-(1,4-diazepan-1-yl)-3-pyridin-2-ylpropan-2-one (CID 116565633) is 1-(1,4-diazepan-1-yl)-3-pyridin-2-ylpropan-2-one.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-3-pyridin-2-ylpropan-2-one?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-3-pyridin-2-ylpropan-2-one is O=C(Cc1ccccn1)CN1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-3-pyridin-2-ylpropan-2-one?
The InChIKey is MDYHYGFUSGUZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c17-13(10-12-4-1-2-6-15-12)11-16-8-3-5-14-7-9-16/h1-2,4,6,14H,3,5,7-11H2.
What are the key properties of 1-(1,4-diazepan-1-yl)-3-pyridin-2-ylpropan-2-one?
1-(1,4-diazepan-1-yl)-3-pyridin-2-ylpropan-2-one has a molecular weight of 233.31 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-3-pyridin-2-ylpropan-2-one is sourced from PubChem (CID 116565633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).