1-[4-(6-hydrazinyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone

C12H19N5O — CID 80900082

IUPAC1-[4-(6-hydrazinyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2cccc(NN)n2)CC1
InChIInChI=1S/C12H19N5O/c1-10(18)16-6-3-7-17(9-8-16)12-5-2-4-11(14-12)15-13/h2,4-5H,3,6-9,13H2,1H3,(H,14,15)
InChIKeyPSQPOYOEDWUBJC-UHFFFAOYSA-N
MW249.32 g/mol
LogP0.43
Rot. Bonds2

About 1-[4-(6-hydrazinyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone

1-[4-(6-hydrazinyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 80900082) has the molecular formula C12H19N5O and a molecular weight of 249.32 g/mol. Its IUPAC name is 1-[4-(6-hydrazinyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(6-hydrazinyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
PubChem CID80900082
Molecular FormulaC12H19N5O
Molecular Weight249.32 g/mol
Exact Mass249.16
IUPAC Name1-[4-(6-hydrazinyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2cccc(NN)n2)CC1
InChIInChI=1S/C12H19N5O/c1-10(18)16-6-3-7-17(9-8-16)12-5-2-4-11(14-12)15-13/h2,4-5H,3,6-9,13H2,1H3,(H,14,15)
InChIKeyPSQPOYOEDWUBJC-UHFFFAOYSA-N
XLogP0.43
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-(6-hydrazinyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

1-[4-(6-fluoro-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 55002941
6-(4-acetyl-1,4-diazepan-1-yl)pyridine-2-carbonitrile
CID 64594721
1-[4-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 80901943
1-(4-pyridin-2-yl-1,4-diazepan-1-yl)ethanone
CID 122598259
[6-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]hydrazine
CID 80896715
[6-(4,4-dimethylazepan-1-yl)-2-pyridinyl]hydrazine
CID 80930360
1-(6-hydrazinyl-2-pyridinyl)piperidine-3-carboxamide
CID 80918435
1-[4-(2-hydrazinylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 80928222
1-[4-[2-(methylamino)pyrimidin-4-yl]-1,4-diazepan-1-yl]ethanone
CID 80821422
[6-(4-butan-2-ylpiperazin-1-yl)-2-pyridinyl]hydrazine
CID 80918994
6-(4-acetyl-1,4-diazepan-1-yl)-3-aminopyridine-2-carbonitrile
CID 103468030
1-[4-(5-amino-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 55004594

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-hydrazinyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(6-hydrazinyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone (CID 80900082) is 1-[4-(6-hydrazinyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(6-hydrazinyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(6-hydrazinyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(c2cccc(NN)n2)CC1.
What is the InChIKey of 1-[4-(6-hydrazinyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is PSQPOYOEDWUBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O/c1-10(18)16-6-3-7-17(9-8-16)12-5-2-4-11(14-12)15-13/h2,4-5H,3,6-9,13H2,1H3,(H,14,15).
What are the key properties of 1-[4-(6-hydrazinyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(6-hydrazinyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 249.32 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-hydrazinyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 80900082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).