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

C22H29N3O4 — CID 7293009

IUPAC2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O
InChIInChI=1S/C22H29N3O4/c1-17(2)23-22(27)16-29-21-15-28-19(12-20(21)26)14-25-10-8-24(9-11-25)13-18-6-4-3-5-7-18/h3-7,12,15,17H,8-11,13-14,16H2,1-2H3,(H,23,27)
InChIKeyZNSPIILWSVGZSQ-UHFFFAOYSA-N
MW399.49 g/mol
LogP1.86
Rot. Bonds8

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

2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-propan-2-ylacetamide (PubChem CID 7293009) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-propan-2-ylacetamide
PubChem CID7293009
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O
InChIInChI=1S/C22H29N3O4/c1-17(2)23-22(27)16-29-21-15-28-19(12-20(21)26)14-25-10-8-24(9-11-25)13-18-6-4-3-5-7-18/h3-7,12,15,17H,8-11,13-14,16H2,1-2H3,(H,23,27)
InChIKeyZNSPIILWSVGZSQ-UHFFFAOYSA-N
XLogP1.86
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 51.86
H-Bond Donors ≤ 51
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-propan-2-ylacetamide?
The IUPAC name of 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-propan-2-ylacetamide (CID 7293009) is 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-propan-2-ylacetamide?
The canonical SMILES for 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-propan-2-ylacetamide is CC(C)NC(=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-propan-2-ylacetamide?
The InChIKey is ZNSPIILWSVGZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-17(2)23-22(27)16-29-21-15-28-19(12-20(21)26)14-25-10-8-24(9-11-25)13-18-6-4-3-5-7-18/h3-7,12,15,17H,8-11,13-14,16H2,1-2H3,(H,23,27).
What are the key properties of 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-propan-2-ylacetamide?
2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-propan-2-ylacetamide has a molecular weight of 399.49 g/mol, XLogP of 1.86, 8 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-propan-2-ylacetamide is sourced from PubChem (CID 7293009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).