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

C23H31N3O4 — CID 7292953

IUPAC2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N,N-diethylacetamide
SMILESCCN(CC)C(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O
InChIInChI=1S/C23H31N3O4/c1-3-26(4-2)23(28)18-30-22-17-29-20(14-21(22)27)16-25-12-10-24(11-13-25)15-19-8-6-5-7-9-19/h5-9,14,17H,3-4,10-13,15-16,18H2,1-2H3
InChIKeyWFNSULWWJZOQHJ-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.20
Rot. Bonds9

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

2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N,N-diethylacetamide (PubChem CID 7292953) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N,N-diethylacetamide
PubChem CID7292953
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N,N-diethylacetamide
SMILESCCN(CC)C(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O
InChIInChI=1S/C23H31N3O4/c1-3-26(4-2)23(28)18-30-22-17-29-20(14-21(22)27)16-25-12-10-24(11-13-25)15-19-8-6-5-7-9-19/h5-9,14,17H,3-4,10-13,15-16,18H2,1-2H3
InChIKeyWFNSULWWJZOQHJ-UHFFFAOYSA-N
XLogP2.20
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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,N-diethylacetamide?
The IUPAC name of 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N,N-diethylacetamide (CID 7292953) is 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N,N-diethylacetamide.
What is the SMILES notation for 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N,N-diethylacetamide?
The canonical SMILES for 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N,N-diethylacetamide is CCN(CC)C(=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,N-diethylacetamide?
The InChIKey is WFNSULWWJZOQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-3-26(4-2)23(28)18-30-22-17-29-20(14-21(22)27)16-25-12-10-24(11-13-25)15-19-8-6-5-7-9-19/h5-9,14,17H,3-4,10-13,15-16,18H2,1-2H3.
What are the key properties of 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N,N-diethylacetamide?
2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N,N-diethylacetamide has a molecular weight of 413.52 g/mol, XLogP of 2.20, 9 rotatable bonds, 0 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,N-diethylacetamide is sourced from PubChem (CID 7292953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).