4-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-1,3-oxazole

C23H27N3O — CID 56658362

IUPAC4-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-1,3-oxazole
SMILESCc1ccc(N2CCN(Cc3coc(-c4ccccc4C)n3)CC2)cc1C
InChIInChI=1S/C23H27N3O/c1-17-8-9-21(14-19(17)3)26-12-10-25(11-13-26)15-20-16-27-23(24-20)22-7-5-4-6-18(22)2/h4-9,14,16H,10-13,15H2,1-3H3
InChIKeyHOHNJMFEHRKVGZ-UHFFFAOYSA-N
MW361.49 g/mol
LogP4.59
Rot. Bonds4

About 4-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-1,3-oxazole

4-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-1,3-oxazole (PubChem CID 56658362) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is 4-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-1,3-oxazole
PubChem CID56658362
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name4-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-1,3-oxazole
SMILESCc1ccc(N2CCN(Cc3coc(-c4ccccc4C)n3)CC2)cc1C
InChIInChI=1S/C23H27N3O/c1-17-8-9-21(14-19(17)3)26-12-10-25(11-13-26)15-20-16-27-23(24-20)22-7-5-4-6-18(22)2/h4-9,14,16H,10-13,15H2,1-3H3
InChIKeyHOHNJMFEHRKVGZ-UHFFFAOYSA-N
XLogP4.59
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-1,3-oxazole?
The IUPAC name of 4-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-1,3-oxazole (CID 56658362) is 4-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-1,3-oxazole.
What is the SMILES notation for 4-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-1,3-oxazole?
The canonical SMILES for 4-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-1,3-oxazole is Cc1ccc(N2CCN(Cc3coc(-c4ccccc4C)n3)CC2)cc1C.
What is the InChIKey of 4-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-1,3-oxazole?
The InChIKey is HOHNJMFEHRKVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O/c1-17-8-9-21(14-19(17)3)26-12-10-25(11-13-26)15-20-16-27-23(24-20)22-7-5-4-6-18(22)2/h4-9,14,16H,10-13,15H2,1-3H3.
What are the key properties of 4-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-1,3-oxazole?
4-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-1,3-oxazole has a molecular weight of 361.49 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,4-dimethylphenyl)piperazin-1-yl]methyl]-2-(2-methylphenyl)-1,3-oxazole is sourced from PubChem (CID 56658362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).