5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]pyran-4-one

C29H34N2O4 — CID 46083969

IUPAC5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]pyran-4-one
SMILESCCC(C(=O)N1CCN(Cc2cc(=O)c(OCc3cc(C)cc(C)c3)co2)CC1)c1ccccc1
InChIInChI=1S/C29H34N2O4/c1-4-26(24-8-6-5-7-9-24)29(33)31-12-10-30(11-13-31)18-25-17-27(32)28(20-34-25)35-19-23-15-21(2)14-22(3)16-23/h5-9,14-17,20,26H,4,10-13,18-19H2,1-3H3
InChIKeyPVTJJQQOKFNZGB-UHFFFAOYSA-N
MW474.60 g/mol
LogP4.67
Rot. Bonds8

About 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]pyran-4-one

5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]pyran-4-one (PubChem CID 46083969) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]pyran-4-one
PubChem CID46083969
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Name5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]pyran-4-one
SMILESCCC(C(=O)N1CCN(Cc2cc(=O)c(OCc3cc(C)cc(C)c3)co2)CC1)c1ccccc1
InChIInChI=1S/C29H34N2O4/c1-4-26(24-8-6-5-7-9-24)29(33)31-12-10-30(11-13-31)18-25-17-27(32)28(20-34-25)35-19-23-15-21(2)14-22(3)16-23/h5-9,14-17,20,26H,4,10-13,18-19H2,1-3H3
InChIKeyPVTJJQQOKFNZGB-UHFFFAOYSA-N
XLogP4.67
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]pyran-4-one with MolForge

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Related Compounds

Eprazinone
CID 3245
Carbiphene
CID 10080
Benzeneacetamide, alpha-ethoxy-N-methyl-N-(2-(methyl(2-phenylethyl)amino)ethyl)-alpha-phenyl-, hydrochloride (1:1)
CID 10079
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 2-benzoylbenzoate
CID 4073358
Ethyl 4-[4-(4-methylphenyl)-1-oxoisochromene-3-carbonyl]piperazine-1-carboxylate
CID 5308894
1-[2-[2-Methyl-4-(morpholin-4-ylmethyl)phenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one
CID 91759543
X 100
CID 19153
N-[2-(Dimethylamino)ethyl]-2-ethoxy-N-methyl-2,2-diphenylacetamide--hydrogen chloride (1/1)
CID 138400897
[1-(4-Benzylpiperazin-1-yl)-1-oxopropan-2-yl] 3-methylbenzoate
CID 16314837
2-Phenylmethoxy-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-1-one
CID 45900487
Eprazinone di-HCl
CID 22719246
2-[(4-Benzylpiperazin-1-yl)methyl]-5-[(2,5-dimethylphenyl)methoxy]pyran-4-one
CID 7292981

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]pyran-4-one?
The IUPAC name of 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]pyran-4-one (CID 46083969) is 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]pyran-4-one?
The canonical SMILES for 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]pyran-4-one is CCC(C(=O)N1CCN(Cc2cc(=O)c(OCc3cc(C)cc(C)c3)co2)CC1)c1ccccc1.
What is the InChIKey of 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]pyran-4-one?
The InChIKey is PVTJJQQOKFNZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-4-26(24-8-6-5-7-9-24)29(33)31-12-10-30(11-13-31)18-25-17-27(32)28(20-34-25)35-19-23-15-21(2)14-22(3)16-23/h5-9,14-17,20,26H,4,10-13,18-19H2,1-3H3.
What are the key properties of 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]pyran-4-one?
5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]pyran-4-one has a molecular weight of 474.60 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethylphenyl)methoxy]-2-[[4-(2-phenylbutanoyl)piperazin-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 46083969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).