2-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide

C22H27N3O5 — CID 7178584

IUPAC2-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide
SMILESC=CCNC(=O)COc1coc(CN2CCN(c3ccccc3OC)CC2)cc1=O
InChIInChI=1S/C22H27N3O5/c1-3-8-23-22(27)16-30-21-15-29-17(13-19(21)26)14-24-9-11-25(12-10-24)18-6-4-5-7-20(18)28-2/h3-7,13,15H,1,8-12,14,16H2,2H3,(H,23,27)
InChIKeyMRLUWDJZEOFECG-UHFFFAOYSA-N
MW413.47 g/mol
LogP1.65
Rot. Bonds9

About 2-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide

2-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide (PubChem CID 7178584) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide
PubChem CID7178584
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name2-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide
SMILESC=CCNC(=O)COc1coc(CN2CCN(c3ccccc3OC)CC2)cc1=O
InChIInChI=1S/C22H27N3O5/c1-3-8-23-22(27)16-30-21-15-29-17(13-19(21)26)14-24-9-11-25(12-10-24)18-6-4-5-7-20(18)28-2/h3-7,13,15H,1,8-12,14,16H2,2H3,(H,23,27)
InChIKeyMRLUWDJZEOFECG-UHFFFAOYSA-N
XLogP1.65
TPSA84.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-phenylacetamide
CID 16802987
2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-(2-oxo-2-piperidin-1-ylethoxy)pyran-4-one
CID 16802982
2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-[(2-methylphenyl)methoxy]pyran-4-one
CID 7178427
2-[6-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide
CID 7178576
2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-(3-phenylprop-2-enoxy)pyran-4-one
CID 71962562
5-[(4-chlorophenyl)methoxy]-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyran-4-one
CID 16803006
5-[(3-chlorophenyl)methoxy]-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]pyran-4-one
CID 16803011
N-cyclopentyl-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide
CID 18575688
N-tert-butyl-2-[6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide
CID 7178562
N-[(4-methoxyphenyl)methyl]-2-[4-oxo-6-(piperidin-1-ylmethyl)pyran-3-yl]oxyacetamide
CID 51044682
N-(2,3-dimethylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide
CID 16802988
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetamide
CID 44963129

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide?
The IUPAC name of 2-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide (CID 7178584) is 2-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide?
The canonical SMILES for 2-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide is C=CCNC(=O)COc1coc(CN2CCN(c3ccccc3OC)CC2)cc1=O.
What is the InChIKey of 2-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide?
The InChIKey is MRLUWDJZEOFECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-3-8-23-22(27)16-30-21-15-29-17(13-19(21)26)14-24-9-11-25(12-10-24)18-6-4-5-7-20(18)28-2/h3-7,13,15H,1,8-12,14,16H2,2H3,(H,23,27).
What are the key properties of 2-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide?
2-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide has a molecular weight of 413.47 g/mol, XLogP of 1.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide is sourced from PubChem (CID 7178584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).