N-(4-methylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide

C25H27N3O4 — CID 18575668

IUPACN-(4-methylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide
SMILESCc1ccc(NC(=O)COc2coc(CN3CCN(c4ccccc4)CC3)cc2=O)cc1
InChIInChI=1S/C25H27N3O4/c1-19-7-9-20(10-8-19)26-25(30)18-32-24-17-31-22(15-23(24)29)16-27-11-13-28(14-12-27)21-5-3-2-4-6-21/h2-10,15,17H,11-14,16,18H2,1H3,(H,26,30)
InChIKeyXOXVJHJKPHJEFK-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.29
Rot. Bonds7

About N-(4-methylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide

N-(4-methylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide (PubChem CID 18575668) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide
PubChem CID18575668
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC NameN-(4-methylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide
SMILESCc1ccc(NC(=O)COc2coc(CN3CCN(c4ccccc4)CC3)cc2=O)cc1
InChIInChI=1S/C25H27N3O4/c1-19-7-9-20(10-8-19)26-25(30)18-32-24-17-31-22(15-23(24)29)16-27-11-13-28(14-12-27)21-5-3-2-4-6-21/h2-10,15,17H,11-14,16,18H2,1H3,(H,26,30)
InChIKeyXOXVJHJKPHJEFK-UHFFFAOYSA-N
XLogP3.29
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide?
The IUPAC name of N-(4-methylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide (CID 18575668) is N-(4-methylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide.
What is the SMILES notation for N-(4-methylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide?
The canonical SMILES for N-(4-methylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide is Cc1ccc(NC(=O)COc2coc(CN3CCN(c4ccccc4)CC3)cc2=O)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide?
The InChIKey is XOXVJHJKPHJEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-19-7-9-20(10-8-19)26-25(30)18-32-24-17-31-22(15-23(24)29)16-27-11-13-28(14-12-27)21-5-3-2-4-6-21/h2-10,15,17H,11-14,16,18H2,1H3,(H,26,30).
What are the key properties of N-(4-methylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide?
N-(4-methylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide has a molecular weight of 433.51 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide is sourced from PubChem (CID 18575668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).