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

C14H21N3O — CID 82086571

IUPAC1-(1,4-diazepan-1-yl)-2-methyl-3-pyridin-3-ylpropan-1-one
SMILESCC(Cc1cccnc1)C(=O)N1CCCNCC1
InChIInChI=1S/C14H21N3O/c1-12(10-13-4-2-5-16-11-13)14(18)17-8-3-6-15-7-9-17/h2,4-5,11-12,15H,3,6-10H2,1H3
InChIKeyYNEDYBGFUVKZQL-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.08
Rot. Bonds3

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

1-(1,4-diazepan-1-yl)-2-methyl-3-pyridin-3-ylpropan-1-one (PubChem CID 82086571) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-methyl-3-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-methyl-3-pyridin-3-ylpropan-1-one
PubChem CID82086571
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name1-(1,4-diazepan-1-yl)-2-methyl-3-pyridin-3-ylpropan-1-one
SMILESCC(Cc1cccnc1)C(=O)N1CCCNCC1
InChIInChI=1S/C14H21N3O/c1-12(10-13-4-2-5-16-11-13)14(18)17-8-3-6-15-7-9-17/h2,4-5,11-12,15H,3,6-10H2,1H3
InChIKeyYNEDYBGFUVKZQL-UHFFFAOYSA-N
XLogP1.08
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-piperazin-1-yl-3-pyridin-3-ylbutan-1-one
CID 82510316
1-(1,4-diazepan-1-yl)-3-(2-fluorophenyl)-2-methylpropan-1-one;hydrochloride
CID 119418204
2-hydroxy-1-piperazin-1-yl-2-pyridin-3-ylethanone
CID 82509337
3-(4-bromophenyl)-2-methyl-1-piperazin-1-ylpropan-1-one
CID 82095106
1-(1,4-diazepan-1-yl)-2-[N-(pyridin-3-ylmethyl)anilino]ethanone
CID 119418185
2-methyl-1-piperazin-1-yl-3-thiophen-3-ylpropan-1-one
CID 82511106
(2R)-2-amino-1-(1,4-diazepan-1-yl)-3-phenylpropan-1-one
CID 78985520
2-(4-fluorophenyl)-1-(4-methylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one
CID 110296415
2-methyl-1-pyridin-3-ylpentan-3-one
CID 57063498
3-cyclopentyl-2-methyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 136525753
2-(1,4-diazepan-1-yl)-N-[(1R)-1-pyridin-3-ylethyl]acetamide
CID 81404554
N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-3-pyridin-3-ylpropanamide
CID 169260123

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-methyl-3-pyridin-3-ylpropan-1-one?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-methyl-3-pyridin-3-ylpropan-1-one (CID 82086571) is 1-(1,4-diazepan-1-yl)-2-methyl-3-pyridin-3-ylpropan-1-one.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-methyl-3-pyridin-3-ylpropan-1-one?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-methyl-3-pyridin-3-ylpropan-1-one is CC(Cc1cccnc1)C(=O)N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-methyl-3-pyridin-3-ylpropan-1-one?
The InChIKey is YNEDYBGFUVKZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-12(10-13-4-2-5-16-11-13)14(18)17-8-3-6-15-7-9-17/h2,4-5,11-12,15H,3,6-10H2,1H3.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-methyl-3-pyridin-3-ylpropan-1-one?
1-(1,4-diazepan-1-yl)-2-methyl-3-pyridin-3-ylpropan-1-one has a molecular weight of 247.34 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2-methyl-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 82086571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).