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

C26H29N3O4 — CID 18575672

IUPACN-(4-ethylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide
SMILESCCc1ccc(NC(=O)COc2coc(CN3CCN(c4ccccc4)CC3)cc2=O)cc1
InChIInChI=1S/C26H29N3O4/c1-2-20-8-10-21(11-9-20)27-26(31)19-33-25-18-32-23(16-24(25)30)17-28-12-14-29(15-13-28)22-6-4-3-5-7-22/h3-11,16,18H,2,12-15,17,19H2,1H3,(H,27,31)
InChIKeyJBCIFTTWGOUEJW-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.54
Rot. Bonds8

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

N-(4-ethylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide (PubChem CID 18575672) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide
PubChem CID18575672
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC NameN-(4-ethylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide
SMILESCCc1ccc(NC(=O)COc2coc(CN3CCN(c4ccccc4)CC3)cc2=O)cc1
InChIInChI=1S/C26H29N3O4/c1-2-20-8-10-21(11-9-20)27-26(31)19-33-25-18-32-23(16-24(25)30)17-28-12-14-29(15-13-28)22-6-4-3-5-7-22/h3-11,16,18H,2,12-15,17,19H2,1H3,(H,27,31)
InChIKeyJBCIFTTWGOUEJW-UHFFFAOYSA-N
XLogP3.54
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide?
The IUPAC name of N-(4-ethylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide (CID 18575672) is N-(4-ethylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide is CCc1ccc(NC(=O)COc2coc(CN3CCN(c4ccccc4)CC3)cc2=O)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide?
The InChIKey is JBCIFTTWGOUEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-2-20-8-10-21(11-9-20)27-26(31)19-33-25-18-32-23(16-24(25)30)17-28-12-14-29(15-13-28)22-6-4-3-5-7-22/h3-11,16,18H,2,12-15,17,19H2,1H3,(H,27,31).
What are the key properties of N-(4-ethylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide?
N-(4-ethylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide has a molecular weight of 447.54 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide is sourced from PubChem (CID 18575672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).