[4-(2,3-dimethylphenyl)piperazin-1-yl]-(3-methylimidazol-4-yl)methanone

C17H22N4O — CID 110854409

IUPAC[4-(2,3-dimethylphenyl)piperazin-1-yl]-(3-methylimidazol-4-yl)methanone
SMILESCc1cccc(N2CCN(C(=O)c3cncn3C)CC2)c1C
InChIInChI=1S/C17H22N4O/c1-13-5-4-6-15(14(13)2)20-7-9-21(10-8-20)17(22)16-11-18-12-19(16)3/h4-6,11-12H,7-10H2,1-3H3
InChIKeyXRDKYKOEWDDPMB-UHFFFAOYSA-N
MW298.39 g/mol
LogP2.00
Rot. Bonds2

About [4-(2,3-dimethylphenyl)piperazin-1-yl]-(3-methylimidazol-4-yl)methanone

[4-(2,3-dimethylphenyl)piperazin-1-yl]-(3-methylimidazol-4-yl)methanone (PubChem CID 110854409) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is [4-(2,3-dimethylphenyl)piperazin-1-yl]-(3-methylimidazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-(3-methylimidazol-4-yl)methanone
PubChem CID110854409
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-(3-methylimidazol-4-yl)methanone
SMILESCc1cccc(N2CCN(C(=O)c3cncn3C)CC2)c1C
InChIInChI=1S/C17H22N4O/c1-13-5-4-6-15(14(13)2)20-7-9-21(10-8-20)17(22)16-11-18-12-19(16)3/h4-6,11-12H,7-10H2,1-3H3
InChIKeyXRDKYKOEWDDPMB-UHFFFAOYSA-N
XLogP2.00
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-aminophenyl)piperazin-1-yl]-(3-methylimidazol-4-yl)methanone
CID 103510289
(3-methylimidazol-4-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 110854226
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 2712772
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 673636
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
CID 53123920
5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1-methylpyridin-2-one
CID 110693026
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
CID 84556281
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 51174933
(4-aminophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 28722555
(4-bromophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1221745
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(1-ethyl-5-methylpyrazol-3-yl)methanone
CID 110681721

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-(3-methylimidazol-4-yl)methanone?
The IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-(3-methylimidazol-4-yl)methanone (CID 110854409) is [4-(2,3-dimethylphenyl)piperazin-1-yl]-(3-methylimidazol-4-yl)methanone.
What is the SMILES notation for [4-(2,3-dimethylphenyl)piperazin-1-yl]-(3-methylimidazol-4-yl)methanone?
The canonical SMILES for [4-(2,3-dimethylphenyl)piperazin-1-yl]-(3-methylimidazol-4-yl)methanone is Cc1cccc(N2CCN(C(=O)c3cncn3C)CC2)c1C.
What is the InChIKey of [4-(2,3-dimethylphenyl)piperazin-1-yl]-(3-methylimidazol-4-yl)methanone?
The InChIKey is XRDKYKOEWDDPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-13-5-4-6-15(14(13)2)20-7-9-21(10-8-20)17(22)16-11-18-12-19(16)3/h4-6,11-12H,7-10H2,1-3H3.
What are the key properties of [4-(2,3-dimethylphenyl)piperazin-1-yl]-(3-methylimidazol-4-yl)methanone?
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(3-methylimidazol-4-yl)methanone has a molecular weight of 298.39 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dimethylphenyl)piperazin-1-yl]-(3-methylimidazol-4-yl)methanone is sourced from PubChem (CID 110854409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).