1-(4-benzylpiperazin-1-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone

C22H30N6O — CID 86894393

IUPAC1-(4-benzylpiperazin-1-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone
SMILESO=C(CN1CCCN(c2cccnn2)CC1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H30N6O/c29-22(28-16-13-26(14-17-28)18-20-6-2-1-3-7-20)19-25-10-5-11-27(15-12-25)21-8-4-9-23-24-21/h1-4,6-9H,5,10-19H2
InChIKeyACOGHYDWVOXGEE-UHFFFAOYSA-N
MW394.52 g/mol
LogP1.33
Rot. Bonds5

About 1-(4-benzylpiperazin-1-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone

1-(4-benzylpiperazin-1-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone (PubChem CID 86894393) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone
PubChem CID86894393
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone
SMILESO=C(CN1CCCN(c2cccnn2)CC1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H30N6O/c29-22(28-16-13-26(14-17-28)18-20-6-2-1-3-7-20)19-25-10-5-11-27(15-12-25)21-8-4-9-23-24-21/h1-4,6-9H,5,10-19H2
InChIKeyACOGHYDWVOXGEE-UHFFFAOYSA-N
XLogP1.33
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(4-benzylpiperazin-1-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone with MolForge

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Related Compounds

1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone
CID 124544976
2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone
CID 109002010
3-phenyl-1-(4-pyridazin-3-ylpiperazin-1-yl)propan-1-one
CID 121060327
1-(4-benzylpiperazin-1-yl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
CID 87015706
1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride
CID 53350851
1-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone
CID 86894386
2-(4-benzyl-1,4-diazepan-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 46514228
1,2-bis(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 2813993
2-(2-ethylbenzimidazol-1-yl)-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone
CID 136524686
1-piperidin-1-yl-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 78782292
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
2-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]-N-phenylacetamide
CID 30863583

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone (CID 86894393) is 1-(4-benzylpiperazin-1-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone is O=C(CN1CCCN(c2cccnn2)CC1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone?
The InChIKey is ACOGHYDWVOXGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c29-22(28-16-13-26(14-17-28)18-20-6-2-1-3-7-20)19-25-10-5-11-27(15-12-25)21-8-4-9-23-24-21/h1-4,6-9H,5,10-19H2.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone?
1-(4-benzylpiperazin-1-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone has a molecular weight of 394.52 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 86894393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).