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

C23H31N3O4 — CID 7293015

IUPAC2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O
InChIInChI=1S/C23H31N3O4/c1-23(2,3)24-22(28)17-30-21-16-29-19(13-20(21)27)15-26-11-9-25(10-12-26)14-18-7-5-4-6-8-18/h4-8,13,16H,9-12,14-15,17H2,1-3H3,(H,24,28)
InChIKeyFXSGEIAWMVUCQL-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.25
Rot. Bonds7

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

2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-tert-butylacetamide (PubChem CID 7293015) 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-tert-butylacetamide.

Molecular Properties

Compound Name2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-tert-butylacetamide
PubChem CID7293015
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)COc1coc(CN2CCN(Cc3ccccc3)CC2)cc1=O
InChIInChI=1S/C23H31N3O4/c1-23(2,3)24-22(28)17-30-21-16-29-19(13-20(21)27)15-26-11-9-25(10-12-26)14-18-7-5-4-6-8-18/h4-8,13,16H,9-12,14-15,17H2,1-3H3,(H,24,28)
InChIKeyFXSGEIAWMVUCQL-UHFFFAOYSA-N
XLogP2.25
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-propylacetamide
CID 7293003
2-((6-((4-benzylpiperazin-1-yl)methyl)-4-oxo-4H-pyran-3-yl)oxy)-N-isopropylacetamide
CID 7293009
2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-prop-2-enylacetamide
CID 7293033
2-((6-((4-benzylpiperazin-1-yl)methyl)-4-oxo-4H-pyran-3-yl)oxy)-N-(o-tolyl)acetamide
CID 16830099
2-((4-oxo-6-((4-phenylpiperazin-1-yl)methyl)-4H-pyran-3-yl)oxy)-N-(o-tolyl)acetamide
CID 18575663
2-((4-oxo-6-((4-phenylpiperazin-1-yl)methyl)-4H-pyran-3-yl)oxy)-N-(p-tolyl)acetamide
CID 18575668
N-(4-ethylphenyl)-2-((4-oxo-6-((4-phenylpiperazin-1-yl)methyl)-4H-pyran-3-yl)oxy)acetamide
CID 18575672
LDHA/PDKs-IN-1
CID 162648711
2-({6-[(4-benzylpiperazin-1-yl)methyl]-4-oxo-4H-pyran-3-yl}oxy)-N-(2-methoxyethyl)acetamide
CID 7293021
ethyl 2-[2-({6-[(4-benzylpiperazin-1-yl)methyl]-4-oxo-4H-pyran-3-yl}oxy)acetamido]acetate
CID 16832811
2-((6-((4-benzylpiperazin-1-yl)methyl)-4-oxo-4H-pyran-3-yl)oxy)-N-(m-tolyl)acetamide
CID 18575664
2-((4-oxo-6-((4-phenylpiperazin-1-yl)methyl)-4H-pyran-3-yl)oxy)-N-(m-tolyl)acetamide
CID 18575665

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-tert-butylacetamide?
The IUPAC name of 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-tert-butylacetamide (CID 7293015) is 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-tert-butylacetamide.
What is the SMILES notation for 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-tert-butylacetamide?
The canonical SMILES for 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-tert-butylacetamide is CC(C)(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-tert-butylacetamide?
The InChIKey is FXSGEIAWMVUCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-23(2,3)24-22(28)17-30-21-16-29-19(13-20(21)27)15-26-11-9-25(10-12-26)14-18-7-5-4-6-8-18/h4-8,13,16H,9-12,14-15,17H2,1-3H3,(H,24,28).
What are the key properties of 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-tert-butylacetamide?
2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-tert-butylacetamide has a molecular weight of 413.52 g/mol, XLogP of 2.25, 7 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-tert-butylacetamide is sourced from PubChem (CID 7293015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).