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

C26H29N3O4 — CID 16802988

IUPACN-(2,3-dimethylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide
SMILESCc1cccc(NC(=O)COc2coc(CN3CCN(c4ccccc4)CC3)cc2=O)c1C
InChIInChI=1S/C26H29N3O4/c1-19-7-6-10-23(20(19)2)27-26(31)18-33-25-17-32-22(15-24(25)30)16-28-11-13-29(14-12-28)21-8-4-3-5-9-21/h3-10,15,17H,11-14,16,18H2,1-2H3,(H,27,31)
InChIKeyXEALFWMWWCOKBQ-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.60
Rot. Bonds7

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

N-(2,3-dimethylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide (PubChem CID 16802988) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide
PubChem CID16802988
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC NameN-(2,3-dimethylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide
SMILESCc1cccc(NC(=O)COc2coc(CN3CCN(c4ccccc4)CC3)cc2=O)c1C
InChIInChI=1S/C26H29N3O4/c1-19-7-6-10-23(20(19)2)27-26(31)18-33-25-17-32-22(15-24(25)30)16-28-11-13-29(14-12-28)21-8-4-3-5-9-21/h3-10,15,17H,11-14,16,18H2,1-2H3,(H,27,31)
InChIKeyXEALFWMWWCOKBQ-UHFFFAOYSA-N
XLogP3.60
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-(3,4-dihydro-2H-quinolin-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-(2,3-dimethylphenyl)acetamide
CID 7178285
2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(3-methylphenyl)acetamide
CID 18575664
2-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-phenylacetamide
CID 16802987
5-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-phenylpiperazin-1-yl)methyl]pyran-4-one
CID 16803012
N-(2,5-dimethoxyphenyl)-2-[6-(morpholin-4-ylmethyl)-4-oxopyran-3-yl]oxyacetamide
CID 51053797
2-[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-oxopyran-3-yl]oxy-N-(2-fluorophenyl)acetamide
CID 51043423
2-[6-(azepan-1-ylmethyl)-4-oxopyran-3-yl]oxy-N-(5-chloro-2-methoxyphenyl)acetamide
CID 71709723
2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N,N-di(propan-2-yl)acetamide
CID 18575721
N-cyclopentyl-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide
CID 18575688
2-[6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 41184730
2-(2-acetamidophenoxy)-N-(2,3-dimethylphenyl)acetamide
CID 2566695
N-(2,3-dimethylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 2060925

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide (CID 16802988) is N-(2,3-dimethylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide is Cc1cccc(NC(=O)COc2coc(CN3CCN(c4ccccc4)CC3)cc2=O)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide?
The InChIKey is XEALFWMWWCOKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-19-7-6-10-23(20(19)2)27-26(31)18-33-25-17-32-22(15-24(25)30)16-28-11-13-29(14-12-28)21-8-4-3-5-9-21/h3-10,15,17H,11-14,16,18H2,1-2H3,(H,27,31).
What are the key properties of N-(2,3-dimethylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide?
N-(2,3-dimethylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide has a molecular weight of 447.54 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide is sourced from PubChem (CID 16802988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).