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

C26H29N3O4 — CID 18575664

IUPAC2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)COc2coc(CN3CCN(Cc4ccccc4)CC3)cc2=O)c1
InChIInChI=1S/C26H29N3O4/c1-20-6-5-9-22(14-20)27-26(31)19-33-25-18-32-23(15-24(25)30)17-29-12-10-28(11-13-29)16-21-7-3-2-4-8-21/h2-9,14-15,18H,10-13,16-17,19H2,1H3,(H,27,31)
InChIKeyDURNFFOOHNWXMO-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.28
Rot. Bonds8

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

2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(3-methylphenyl)acetamide (PubChem CID 18575664) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(3-methylphenyl)acetamide
PubChem CID18575664
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)COc2coc(CN3CCN(Cc4ccccc4)CC3)cc2=O)c1
InChIInChI=1S/C26H29N3O4/c1-20-6-5-9-22(14-20)27-26(31)19-33-25-18-32-23(15-24(25)30)17-29-12-10-28(11-13-29)16-21-7-3-2-4-8-21/h2-9,14-15,18H,10-13,16-17,19H2,1H3,(H,27,31)
InChIKeyDURNFFOOHNWXMO-UHFFFAOYSA-N
XLogP3.28
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-phenylacetamide
CID 16802987
N-(3-acetylphenyl)-2-[6-(morpholin-4-ylmethyl)-4-oxopyran-3-yl]oxyacetamide
CID 51054597
5-[2-(azepan-1-yl)-2-oxoethoxy]-2-[(4-benzylpiperazin-1-yl)methyl]pyran-4-one
CID 18575649
N-(2,3-dimethylphenyl)-2-[4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-3-yl]oxyacetamide
CID 16802988
methyl 4-[[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxymethyl]benzoate
CID 16812841
2-[4-oxo-6-(piperidin-1-ylmethyl)pyran-3-yl]oxy-N-(2-phenylethyl)acetamide
CID 51043639
2-[6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-(3-nitrophenyl)acetamide
CID 16822777
N-(3-chlorophenyl)-2-[6-(2,3-dihydroindol-1-ylmethyl)-4-oxopyran-3-yl]oxyacetamide
CID 7178595
N-(3,5-dichlorophenyl)-2-[6-(morpholin-4-ylmethyl)-4-oxopyran-3-yl]oxyacetamide
CID 51052882
5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid
CID 8707260
2-[6-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-4-oxopyran-3-yl]oxy-N-phenylacetamide
CID 7178264
5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(3-phenylprop-2-enoyl)piperazin-1-yl]methyl]pyran-4-one
CID 75159586

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(3-methylphenyl)acetamide (CID 18575664) is 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)COc2coc(CN3CCN(Cc4ccccc4)CC3)cc2=O)c1.
What is the InChIKey of 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(3-methylphenyl)acetamide?
The InChIKey is DURNFFOOHNWXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-20-6-5-9-22(14-20)27-26(31)19-33-25-18-32-23(15-24(25)30)17-29-12-10-28(11-13-29)16-21-7-3-2-4-8-21/h2-9,14-15,18H,10-13,16-17,19H2,1H3,(H,27,31).
What are the key properties of 2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(3-methylphenyl)acetamide?
2-[6-[(4-benzylpiperazin-1-yl)methyl]-4-oxopyran-3-yl]oxy-N-(3-methylphenyl)acetamide has a molecular weight of 447.54 g/mol, XLogP of 3.28, 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-(3-methylphenyl)acetamide is sourced from PubChem (CID 18575664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).