[4-(2,3-dimethylphenyl)piperazin-1-yl]-[6-(3-methylbutylamino)pyridazin-3-yl]methanone

C22H31N5O — CID 109123993

IUPAC[4-(2,3-dimethylphenyl)piperazin-1-yl]-[6-(3-methylbutylamino)pyridazin-3-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3ccc(NCCC(C)C)nn3)CC2)c1C
InChIInChI=1S/C22H31N5O/c1-16(2)10-11-23-21-9-8-19(24-25-21)22(28)27-14-12-26(13-15-27)20-7-5-6-17(3)18(20)4/h5-9,16H,10-15H2,1-4H3,(H,23,25)
InChIKeyHQLINCXFKAIHCQ-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.51
Rot. Bonds6

About [4-(2,3-dimethylphenyl)piperazin-1-yl]-[6-(3-methylbutylamino)pyridazin-3-yl]methanone

[4-(2,3-dimethylphenyl)piperazin-1-yl]-[6-(3-methylbutylamino)pyridazin-3-yl]methanone (PubChem CID 109123993) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is [4-(2,3-dimethylphenyl)piperazin-1-yl]-[6-(3-methylbutylamino)pyridazin-3-yl]methanone.

Molecular Properties

Compound Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-[6-(3-methylbutylamino)pyridazin-3-yl]methanone
PubChem CID109123993
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-[6-(3-methylbutylamino)pyridazin-3-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3ccc(NCCC(C)C)nn3)CC2)c1C
InChIInChI=1S/C22H31N5O/c1-16(2)10-11-23-21-9-8-19(24-25-21)22(28)27-14-12-26(13-15-27)20-7-5-6-17(3)18(20)4/h5-9,16H,10-15H2,1-4H3,(H,23,25)
InChIKeyHQLINCXFKAIHCQ-UHFFFAOYSA-N
XLogP3.51
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2,3-dimethylphenyl)piperazin-1-yl]-[6-(propan-2-ylamino)pyridazin-3-yl]methanone
CID 109109462
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[6-(3-methoxypropylamino)pyridazin-3-yl]methanone
CID 109114134
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[2-(3-methylbutylamino)-4-pyridinyl]methanone
CID 109174427
[6-(3-methylbutylamino)pyridazin-3-yl]-pyrrolidin-1-ylmethanone
CID 109111959
(6-chloropyridazin-3-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 110678435
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methyl-N-(3-methylbutyl)propanamide
CID 169180327
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methylbutyl)acetamide
CID 8582985
[4-(2-fluorophenyl)piperazin-1-yl]-[5-(3-methylbutylamino)pyrazin-2-yl]methanone
CID 109286479
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(2-methylpropylamino)propan-1-one
CID 109012790
3-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 62728459
(4-methylpiperazin-1-yl)-[6-(2-methylpropylamino)pyridazin-3-yl]methanone
CID 109110976
[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 109360829

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[6-(3-methylbutylamino)pyridazin-3-yl]methanone?
The IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[6-(3-methylbutylamino)pyridazin-3-yl]methanone (CID 109123993) is [4-(2,3-dimethylphenyl)piperazin-1-yl]-[6-(3-methylbutylamino)pyridazin-3-yl]methanone.
What is the SMILES notation for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[6-(3-methylbutylamino)pyridazin-3-yl]methanone?
The canonical SMILES for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[6-(3-methylbutylamino)pyridazin-3-yl]methanone is Cc1cccc(N2CCN(C(=O)c3ccc(NCCC(C)C)nn3)CC2)c1C.
What is the InChIKey of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[6-(3-methylbutylamino)pyridazin-3-yl]methanone?
The InChIKey is HQLINCXFKAIHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-16(2)10-11-23-21-9-8-19(24-25-21)22(28)27-14-12-26(13-15-27)20-7-5-6-17(3)18(20)4/h5-9,16H,10-15H2,1-4H3,(H,23,25).
What are the key properties of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[6-(3-methylbutylamino)pyridazin-3-yl]methanone?
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[6-(3-methylbutylamino)pyridazin-3-yl]methanone has a molecular weight of 381.52 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[6-(3-methylbutylamino)pyridazin-3-yl]methanone is sourced from PubChem (CID 109123993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).