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

C22H27N3O4 — CID 7293033

IUPAC2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide
SMILESC=CCNC(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O
InChIInChI=1S/C22H27N3O4/c1-2-8-23-22(27)17-29-21-16-28-19(13-20(21)26)15-25-11-9-24(10-12-25)14-18-6-4-3-5-7-18/h2-7,13,16H,1,8-12,14-15,17H2,(H,23,27)
InChIKeyXMEMCNLRTJSYMZ-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.64
Rot. Bonds9

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

2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide (PubChem CID 7293033) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide
PubChem CID7293033
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide
SMILESC=CCNC(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O
InChIInChI=1S/C22H27N3O4/c1-2-8-23-22(27)17-29-21-16-28-19(13-20(21)26)15-25-11-9-24(10-12-25)14-18-6-4-3-5-7-18/h2-7,13,16H,1,8-12,14-15,17H2,(H,23,27)
InChIKeyXMEMCNLRTJSYMZ-UHFFFAOYSA-N
XLogP1.64
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide?
The IUPAC name of 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide (CID 7293033) is 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide?
The canonical SMILES for 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide is C=CCNC(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O.
What is the InChIKey of 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide?
The InChIKey is XMEMCNLRTJSYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-2-8-23-22(27)17-29-21-16-28-19(13-20(21)26)15-25-11-9-24(10-12-25)14-18-6-4-3-5-7-18/h2-7,13,16H,1,8-12,14-15,17H2,(H,23,27).
What are the key properties of 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide?
2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide has a molecular weight of 397.48 g/mol, XLogP of 1.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide is sourced from PubChem (CID 7293033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).