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

C16H23N3O — CID 165380007

IUPAC5-methyl-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2,3-dihydro-1,2-oxazole
SMILESCC1=CC(CN2CCN(c3ccc(C)cc3)CC2)NO1
InChIInChI=1S/C16H23N3O/c1-13-3-5-16(6-4-13)19-9-7-18(8-10-19)12-15-11-14(2)20-17-15/h3-6,11,15,17H,7-10,12H2,1-2H3
InChIKeyPCQISYCGXSDUCG-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.92
Rot. Bonds3

About 5-methyl-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2,3-dihydro-1,2-oxazole

5-methyl-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2,3-dihydro-1,2-oxazole (PubChem CID 165380007) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 5-methyl-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2,3-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-methyl-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2,3-dihydro-1,2-oxazole
PubChem CID165380007
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name5-methyl-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2,3-dihydro-1,2-oxazole
SMILESCC1=CC(CN2CCN(c3ccc(C)cc3)CC2)NO1
InChIInChI=1S/C16H23N3O/c1-13-3-5-16(6-4-13)19-9-7-18(8-10-19)12-15-11-14(2)20-17-15/h3-6,11,15,17H,7-10,12H2,1-2H3
InChIKeyPCQISYCGXSDUCG-UHFFFAOYSA-N
XLogP1.92
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1-methylazetidin-3-yl)methyl]-4-(4-methylphenyl)piperazine
CID 135217005
2-methyl-6-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-azaspiro[3.3]heptane
CID 171429485
1-[[1-(4-methylphenyl)piperidin-4-yl]methyl]piperazine
CID 171070054
2-[4-(4-methylphenyl)piperazin-1-yl]acetonitrile
CID 82113708
ethane;1-ethyl-4-(4-methylphenyl)-1,4-diazepane
CID 177351014
1-methyl-5-[[4-(4-methylphenyl)piperazin-1-yl]methyl]piperidin-2-one
CID 138383037
1-(4-methylphenyl)-4-(1H-pyrazol-5-ylmethyl)piperazine
CID 171622315
1-(4-methylphenyl)-4-(1H-pyrrol-3-ylmethyl)piperazine
CID 19958485
1-[(4-methylfuran-2-yl)methyl]-4-(4-methylphenyl)piperazine
CID 22762590
1-[2-(4-tert-butylpiperidin-1-yl)ethyl]-4-(4-methylphenyl)piperazine
CID 171069605
1-[(Z)-2-methylbut-2-enyl]-4-(4-methylphenyl)piperazine
CID 782041
2-[4-(4-methylphenyl)piperazin-1-yl]acetamide
CID 69030139

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2,3-dihydro-1,2-oxazole?
The IUPAC name of 5-methyl-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2,3-dihydro-1,2-oxazole (CID 165380007) is 5-methyl-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2,3-dihydro-1,2-oxazole.
What is the SMILES notation for 5-methyl-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2,3-dihydro-1,2-oxazole?
The canonical SMILES for 5-methyl-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2,3-dihydro-1,2-oxazole is CC1=CC(CN2CCN(c3ccc(C)cc3)CC2)NO1.
What is the InChIKey of 5-methyl-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2,3-dihydro-1,2-oxazole?
The InChIKey is PCQISYCGXSDUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-13-3-5-16(6-4-13)19-9-7-18(8-10-19)12-15-11-14(2)20-17-15/h3-6,11,15,17H,7-10,12H2,1-2H3.
What are the key properties of 5-methyl-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2,3-dihydro-1,2-oxazole?
5-methyl-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2,3-dihydro-1,2-oxazole has a molecular weight of 273.38 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2,3-dihydro-1,2-oxazole is sourced from PubChem (CID 165380007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).