1-[6-(2,5-dimethylphenyl)pyridazin-3-yl]-1,4-diazepane

C17H22N4 — CID 56770685

IUPAC1-[6-(2,5-dimethylphenyl)pyridazin-3-yl]-1,4-diazepane
SMILESCc1ccc(C)c(-c2ccc(N3CCCNCC3)nn2)c1
InChIInChI=1S/C17H22N4/c1-13-4-5-14(2)15(12-13)16-6-7-17(20-19-16)21-10-3-8-18-9-11-21/h4-7,12,18H,3,8-11H2,1-2H3
InChIKeyGQACYYDZOMIRDN-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.56
Rot. Bonds2

About 1-[6-(2,5-dimethylphenyl)pyridazin-3-yl]-1,4-diazepane

1-[6-(2,5-dimethylphenyl)pyridazin-3-yl]-1,4-diazepane (PubChem CID 56770685) has the molecular formula C17H22N4 and a molecular weight of 282.39 g/mol. Its IUPAC name is 1-[6-(2,5-dimethylphenyl)pyridazin-3-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[6-(2,5-dimethylphenyl)pyridazin-3-yl]-1,4-diazepane
PubChem CID56770685
Molecular FormulaC17H22N4
Molecular Weight282.39 g/mol
Exact Mass282.18
IUPAC Name1-[6-(2,5-dimethylphenyl)pyridazin-3-yl]-1,4-diazepane
SMILESCc1ccc(C)c(-c2ccc(N3CCCNCC3)nn2)c1
InChIInChI=1S/C17H22N4/c1-13-4-5-14(2)15(12-13)16-6-7-17(20-19-16)21-10-3-8-18-9-11-21/h4-7,12,18H,3,8-11H2,1-2H3
InChIKeyGQACYYDZOMIRDN-UHFFFAOYSA-N
XLogP2.56
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-(2-methylpropyl)pyridazin-3-yl]-1,4-diazepane
CID 116972621
1-(5-methylpyridazin-3-yl)-1,4-diazepane
CID 106549205
3-(5-methyl-1H-pyrazol-4-yl)-6-pyrrolidin-1-ylpyridazine
CID 122572514
ethane;3,5,6-trimethyl-7-(6-piperazin-1-ylpyridazin-3-yl)isoquinoline
CID 142497858
3-methyl-5-(6-piperazin-1-ylpyridazin-3-yl)-1,2,4-thiadiazole
CID 19608320
3-(1,4-diazepan-1-yl)-5,6,7,8-tetrahydrocinnoline
CID 112708518
4-(2,5-dimethylphenyl)-2-piperidin-1-yl-1,3-thiazole
CID 23741861
2-(2,4-dimethylphenyl)-5-piperazin-1-yl-1,3,4-oxadiazole
CID 82483538
2-(1,4-diazepan-1-yl)-6-methyl-1H-benzimidazole
CID 71022581
1-[1-(2,5-dimethylphenyl)ethyl]-1,4-diazepane
CID 3830311
[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-(1,4-diazepan-1-yl)methanone;dihydrochloride
CID 154909571
4-(2,4-dimethylphenyl)-2-piperazin-1-ylpyrimidine
CID 82487669

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,5-dimethylphenyl)pyridazin-3-yl]-1,4-diazepane?
The IUPAC name of 1-[6-(2,5-dimethylphenyl)pyridazin-3-yl]-1,4-diazepane (CID 56770685) is 1-[6-(2,5-dimethylphenyl)pyridazin-3-yl]-1,4-diazepane.
What is the SMILES notation for 1-[6-(2,5-dimethylphenyl)pyridazin-3-yl]-1,4-diazepane?
The canonical SMILES for 1-[6-(2,5-dimethylphenyl)pyridazin-3-yl]-1,4-diazepane is Cc1ccc(C)c(-c2ccc(N3CCCNCC3)nn2)c1.
What is the InChIKey of 1-[6-(2,5-dimethylphenyl)pyridazin-3-yl]-1,4-diazepane?
The InChIKey is GQACYYDZOMIRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4/c1-13-4-5-14(2)15(12-13)16-6-7-17(20-19-16)21-10-3-8-18-9-11-21/h4-7,12,18H,3,8-11H2,1-2H3.
What are the key properties of 1-[6-(2,5-dimethylphenyl)pyridazin-3-yl]-1,4-diazepane?
1-[6-(2,5-dimethylphenyl)pyridazin-3-yl]-1,4-diazepane has a molecular weight of 282.39 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,5-dimethylphenyl)pyridazin-3-yl]-1,4-diazepane is sourced from PubChem (CID 56770685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).